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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.6 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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. |