C138H127N27O9S6 — CID 157055947
[2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 157055947) has the molecular formula C138H127N27O9S6 and a molecular weight of 2500.12 g/mol. Its IUPAC name is [2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
| Compound Name | [2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol |
|---|---|
| PubChem CID | 157055947 |
| Molecular Formula | C138H127N27O9S6 |
| Molecular Weight | 2500.12 g/mol |
| Exact Mass | 2497.86 |
| IUPAC Name | [2-[2-[[[4-[(1,1-dioxothiolan-3-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;2-[[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]methyl]-3H-quinazolin-4-one;[2-[2-[[[4-[(1-methylimidazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(pyridin-4-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol |
| SMILES | Cc1nnc(CNc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)o1.Cn1ccnc1CNc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.O=S1(=O)CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1.O=c1[nH]c(CNc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccncc2)c2ccccc2n1 |
| InChI | InChI=1S/C31H26N6O2S.C28H25N5OS.C27H26N6OS.C26H24N6O2S.C26H26N4O3S2/c38-19-21-10-2-8-16-27(21)40-26-15-7-1-9-20(26)17-33-31-35-24-13-5-3-11-22(24)29(37-31)32-18-28-34-25-14-6-4-12-23(25)30(39)36-28;34-19-22-8-2-6-12-26(22)35-25-11-5-1-7-21(25)18-31-28-32-24-10-4-3-9-23(24)27(33-28)30-17-20-13-15-29-16-14-20;1-33-15-14-28-25(33)17-29-26-21-10-4-5-11-22(21)31-27(32-26)30-16-19-8-2-6-12-23(19)35-24-13-7-3-9-20(24)18-34;1-17-31-32-24(34-17)15-27-25-20-10-4-5-11-21(20)29-26(30-25)28-14-18-8-2-6-12-22(18)35-23-13-7-3-9-19(23)16-33;31-16-19-8-2-6-12-24(19)34-23-11-5-1-7-18(23)15-27-26-29-22-10-4-3-9-21(22)25(30-26)28-20-13-14-35(32,33)17-20/h1-16,38H,17-19H2,(H,34,36,39)(H2,32,33,35,37);1-16,34H,17-19H2,(H2,30,31,32,33);2-15,34H,16-18H2,1H3,(H2,29,30,31,32);2-13,33H,14-16H2,1H3,(H2,27,28,29,30);1-12,20,31H,13-17H2,(H2,27,28,29,30) |
| InChIKey | AATIPZZVOGURNU-UHFFFAOYSA-N |
| XLogP | 26.53 |
| TPSA | 499.87 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2500.12 |
| LogP ≤ 5 | 26.53 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 40 |