C158H154N20O14S6 — CID 159878855
3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 159878855) has the molecular formula C158H154N20O14S6 and a molecular weight of 2749.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol.
| Compound Name | 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol |
|---|---|
| PubChem CID | 159878855 |
| Molecular Formula | C158H154N20O14S6 |
| Molecular Weight | 2749.50 g/mol |
| Exact Mass | 2747.03 |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-(3,4-dimethoxyphenyl)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propan-1-ol;3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol;(2R)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2-phenylethanol;(2S)-2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol |
| SMILES | COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1OC.CSc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.OCCC(Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccc2c(c1)OCO2.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@@H](CO)c2ccccc2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N[C@H](CO)Cc2ccccc2)c2ccccc2n1 |
| InChI | InChI=1S/C33H34N4O4S.C32H30N4O4S.C32H32N4O2S2.C31H30N4O2S.C30H28N4O2S/c1-40-28-16-15-22(19-29(28)41-2)26(17-18-38)35-32-25-11-5-6-12-27(25)36-33(37-32)34-20-23-9-3-7-13-30(23)42-31-14-8-4-10-24(31)21-39;37-16-15-25(21-13-14-27-28(17-21)40-20-39-27)34-31-24-9-3-4-10-26(24)35-32(36-31)33-18-22-7-1-5-11-29(22)41-30-12-6-2-8-23(30)19-38;1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38;36-20-24-13-5-9-17-29(24)38-28-16-8-4-12-23(28)19-32-31-34-27-15-7-6-14-26(27)30(35-31)33-25(21-37)18-22-10-2-1-3-11-22;35-19-23-13-5-9-17-28(23)37-27-16-8-4-12-22(27)18-31-30-33-25-15-7-6-14-24(25)29(34-30)32-26(20-36)21-10-2-1-3-11-21/h3-16,19,26,38-39H,17-18,20-21H2,1-2H3,(H2,34,35,36,37);1-14,17,25,37-38H,15-16,18-20H2,(H2,33,34,35,36);2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36);1-17,25,36-37H,18-21H2,(H2,32,33,34,35);1-17,26,35-36H,18-20H2,(H2,31,32,33,34)/t;;;25-;26-/m...00/s1 |
| InChIKey | NTGPXQXJPKUBNR-INQSPUNCSA-N |
| XLogP | 31.66 |
| TPSA | 488.42 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2749.50 |
| LogP ≤ 5 | 31.66 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 40 |