C92H78Cl5F2N33O5 — CID 158288376
4-amino-6-[[(S)-[3-(6-amino-4-methyl-3-pyridinyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-6-fluoro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-3-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 158288376) has the molecular formula C92H78Cl5F2N33O5 and a molecular weight of 1941.12 g/mol. Its IUPAC name is 4-amino-6-[[(S)-[3-(6-amino-4-methyl-3-pyridinyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-6-fluoro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-3-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.
| Compound Name | 4-amino-6-[[(S)-[3-(6-amino-4-methyl-3-pyridinyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-6-fluoro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-3-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile |
|---|---|
| PubChem CID | 158288376 |
| Molecular Formula | C92H78Cl5F2N33O5 |
| Molecular Weight | 1941.12 g/mol |
| Exact Mass | 1937.53 |
| IUPAC Name | 4-amino-6-[[(S)-[3-(6-amino-4-methyl-3-pyridinyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-6-fluoro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[5-chloro-3-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile |
| SMILES | COc1cncc(-n2c([C@H](C)Nc3nc(C)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1.Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3ccc(F)c(Cl)c3c(=O)n2-c2cnccc2C)n1.Cc1nc(N)c(C#N)c(N[C@H](c2nc3c(Cl)ccc(Cl)c3c(=O)n2-c2cnc(N)cc2C)C2CC2)n1.Cc1nc(N)c(C#N)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cncc(F)c2C)C2CC2)n1 |
| InChI | InChI=1S/C24H21Cl2N9O.C24H20ClFN8O.C22H18ClFN8O.C22H19ClN8O2/c1-10-7-17(28)30-9-16(10)35-23(34-20-15(26)6-5-14(25)18(20)24(35)36)19(12-3-4-12)33-22-13(8-27)21(29)31-11(2)32-22;1-11-16(26)9-29-10-18(11)34-23(32-17-5-3-4-15(25)19(17)24(34)35)20(13-6-7-13)33-22-14(8-27)21(28)30-12(2)31-22;1-10-6-7-27-9-16(10)32-21(31-15-5-4-14(24)18(23)17(15)22(32)33)11(2)28-20-13(8-25)19(26)29-12(3)30-20;1-11(27-20-15(8-24)19(25)28-12(2)29-20)21-30-17-6-4-5-16(23)18(17)22(32)31(21)13-7-14(33-3)10-26-9-13/h5-7,9,12,19H,3-4H2,1-2H3,(H2,28,30)(H3,29,31,32,33);3-5,9-10,13,20H,6-7H2,1-2H3,(H3,28,30,31,33);4-7,9,11H,1-3H3,(H3,26,28,29,30);4-7,9-11H,1-3H3,(H3,25,27,28,29)/t19-;20-;2*11-/m0000/s1 |
| InChIKey | GLBFQADPDAWKPE-LTCWPJRESA-N |
| XLogP | 14.87 |
| TPSA | 576.85 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1941.12 |
| LogP ≤ 5 | 14.87 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 38 |