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[ CAS No. 1380432-32-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1380432-32-5
Chemical Structure| 1380432-32-5
Structure of 1380432-32-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1380432-32-5 ]

CAS No. :1380432-32-5 MDL No. :MFCD23143628
Formula : C25H30N6O Boiling Point : -
Linear Structure Formula :- InChI Key :AFTZZRFCMOAFCR-UHFFFAOYSA-N
M.W : 430.55 Pubchem ID :51031035
Synonyms :

Calculated chemistry of [ 1380432-32-5 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.36
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 134.58
TPSA : 67.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00409 mg/ml ; 0.00000949 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00243 mg/ml ; 0.00000564 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.1
Solubility : 0.00000345 mg/ml ; 0.000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.6

Safety of [ 1380432-32-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1380432-32-5 ]

* 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.

  • Upstream synthesis route of [ 1380432-32-5 ]
  • Downstream synthetic route of [ 1380432-32-5 ]

[ 1380432-32-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 123-00-2 ]
  • [ 1380432-31-4 ]
  • [ 1380432-32-5 ]
YieldReaction ConditionsOperation in experiment
93% With N-ethyl-N,N-diisopropylamine In iso-butanol at 120℃; for 0.5 h; Microwave irradiation 4Synthesis of EHop-016 [0031] 1H and 13C NMR spectra were recorded on a Bruker 400 MHz Spectrometer. Mass spectra were obtained on a Hewlett Packard 6890N GC/MS Spectrometer. All chemicals were purchased from Sigma Aldrich Chemical Company. The synthesis of EHop-016 (5) was performed in two steps according to the reaction scheme provided in FIG. 1(A), and carried out analogous to the procedure described in (58). (2-Chloro-pyrimidin-4-yl)-(9-ethyl-9H-carbazol-3-yl)-amine 3 was obtained as a pure compound in a yield of 53percent. The product was identified with TLC, NMR and GC/MS. Rf=0.23 (3:1, Hexane-Ethyl Acetate); 1H NMR (DMSO-d6, 400 MHz) δ 1.32 (t, J=6.9 Hz, 3H), 4.45 (q, J=6.6 Hz, 2H), 6.72 (s, 1H), 7.20 (t, J=7.36 Hz, 1H), 7.47 (t, J=7.30 Hz, 1H), 7.56 (s, 1H), 7.62 (t, J=8.68 Hz, 1H), 8.11 (t, J=7.36 Hz, 1H), 8.27 (s, 1H), 10.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 37.0, 109.2, 109.4, 115.0, 118.7, 120.3, 121.3, 121.9, 122.3, 125.9, 129.9, 136.9, 140.0, 156.9, 159.6, 162.4; LRGC-MS m/z (rel percent):[M]+ 276 (100), [M-Cl]+ 241 (40), [M-C5H5N3Cl]+ 134 (26). N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine 5 (EHop-016) was obtained as a pure compound in a yield of 93percent. The product was identified to be essentially pure by TLC and NMR: Rf=0.34 (9:1, CH2Cl2—MeOH); 1H NMR (DMSO-d6, 400 MHz) δ 1.31 (t, J=7.0 Hz, 3H), 1.73 (m, 2H), 2.32 (m, 2H), 2.34 (t, J=6.89 Hz, 8H), 3.52 (m, 2H), 4.42 (q, J=7.0 Hz, 2H), 5.98 (d, J=5.7 Hz, 1H), 6.69 (t, J=5.3 Hz, 1H), 7.16 (t, J=7.4, 1H), 7.43 (t, J=7.2 Hz, 1H), 7.53 (t, J=9.0 Hz, 4H), 7.81 (d, J=5.4 Hz, 1H), 8.10 (s, 1H), 8.66 (s, 1H), 9.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 26.2, 36.9, 53.4, 56.3, 66.2, 108.9, 109.0, 118.2, 119.7, 120.2, 122.0, 122.2, 125.6, 132.5, 135.5, 139.9, 159.8, 160.9, 162.1.
Reference: [1] Patent: US2013/172552, 2013, A1, . Location in patent: Paragraph 0031
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