[ CAS No. 1320288-17-2 ]

Name: 1320288-17-2|N-(1-Cyclohexylpiperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine|98%
Brand: Ambeed
SKU: A880677
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Structure of 1320288-17-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1320288-17-2 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 1320288-17-2 ]

Product Details of [ 1320288-17-2 ]

CAS No. :	1320288-17-2	MDL No. :	MFCD22378486
Formula :	C₃₆H₅₉N₇O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	621.90 g/mol	Pubchem ID :	53315882
Synonyms :	1. UNC0646

Calculated chemistry of of [ 1320288-17-2 ]

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.78
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	201.51
TPSA :	69.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.61
Log Po/w (XLOGP3) :	6.87
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	5.21

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.46
Solubility :	0.0000214 mg/ml ; 0.0000000345 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.13
Solubility :	0.00000457 mg/ml ; 0.0000000073 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.0000133 mg/ml ; 0.0000000214 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.94

Safety of [ 1320288-17-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1320288-17-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1320288-17-2 ]

[ 1320288-17-2 ] Synthesis Path-Downstream 1~9

1
[ 574738-68-4 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: acetic acid / water / 20 °C 2: water; sodium hydroxide / methanol / 3 h / Reflux 3: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 5: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

Reference： [1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian [Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]

2
[ 927173-22-6 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: ammonium acetate; water; iron / ethyl acetate / Reflux 2: acetic acid / water / 20 °C 3: water; sodium hydroxide / methanol / 3 h / Reflux 4: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 5: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 6: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

3
C₂₈H₄₂ClN₅O₂ [ No CAS ]
[ 59039-61-1 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroacetic acid In isopropyl alcohol at 160℃; for 0.25h; Microwave irradiation;

Reference： [1]Location in patent: experimental part Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian [Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]

4
C₁₈H₂₇N₃O₅ [ No CAS ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: water; sodium hydroxide / methanol / 3 h / Reflux 2: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 4: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

5
C₁₇H₂₃N₃O₄ [ No CAS ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 3: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

6
[ 1350755-41-7 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 2: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

7
[ 3943-74-6 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1: potassium carbonate / acetonitrile / Reflux 2: nitric acid; acetic anhydride / 0 - 20 °C 3: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux 4: ammonium acetate; water; iron / ethyl acetate / Reflux 5: acetic acid / water / 20 °C 6: water; sodium hydroxide / methanol / 3 h / Reflux 7: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 8: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 9: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

8
[ 111627-40-8 ]
[ 1320288-17-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1: nitric acid; acetic anhydride / 0 - 20 °C 2: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux 3: ammonium acetate; water; iron / ethyl acetate / Reflux 4: acetic acid / water / 20 °C 5: water; sodium hydroxide / methanol / 3 h / Reflux 6: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 7: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 8: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation

9
[ 214470-57-2 ]
[ 1320288-17-2 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6139 - 6150

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[ CAS No. 1320288-17-2 ]

Quality Control of [ 1320288-17-2 ]

Related Doc. of [ 1320288-17-2 ]

Product Details of [ 1320288-17-2 ]

Calculated chemistry of of [ 1320288-17-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1320288-17-2 ]

Application In Synthesis of [ 1320288-17-2 ]

[ 1320288-17-2 ] Synthesis Path-Downstream 1~9

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