C91H74Cl3F6N33O4 — CID 161162858
4-amino-6-[[(1S)-1-[3-(6-amino-4-methyl-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-(5-chloro-6-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-2-methyl-6-[[(1S)-1-[4-oxo-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 161162858) has the molecular formula C91H74Cl3F6N33O4 and a molecular weight of 1914.17 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-(6-amino-4-methyl-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-(5-chloro-6-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-2-methyl-6-[[(1S)-1-[4-oxo-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
| Compound Name | 4-amino-6-[[(1S)-1-[3-(6-amino-4-methyl-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-(5-chloro-6-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-2-methyl-6-[[(1S)-1-[4-oxo-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
|---|---|
| PubChem CID | 161162858 |
| Molecular Formula | C91H74Cl3F6N33O4 |
| Molecular Weight | 1914.17 g/mol |
| Exact Mass | 1911.56 |
| IUPAC Name | 4-amino-6-[[(1S)-1-[3-(6-amino-4-methyl-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-[5-chloro-8-fluoro-3-(5-fluoro-4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-6-[[(S)-(5-chloro-6-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile;4-amino-2-methyl-6-[[(1S)-1-[4-oxo-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
| SMILES | Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccnc2)n1.Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cnc(N)cc2C)n1.Cc1nc(N)c(C#N)c(N[C@H](c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cncc(F)c2C)C2CC2)n1.Cc1nc(N)c(C#N)c(N[C@H](c2nc3ccc(F)c(Cl)c3c(=O)n2-c2cccnc2)C2CC2)n1 |
| InChI | InChI=1S/C24H19ClF2N8O.C23H18ClFN8O.C22H20ClN9O.C22H17F3N8O/c1-10-16(27)8-30-9-17(10)35-23(34-20-15(26)6-5-14(25)18(20)24(35)36)19(12-3-4-12)33-22-13(7-28)21(29)31-11(2)32-22;1-11-29-20(27)14(9-26)21(30-11)32-19(12-4-5-12)22-31-16-7-6-15(25)18(24)17(16)23(34)33(22)13-3-2-8-28-10-13;1-10-7-17(25)27-9-16(10)32-21(31-15-6-4-5-14(23)18(15)22(32)33)11(2)28-20-13(8-24)19(26)29-12(3)30-20;1-11(29-19-14(9-26)18(27)30-12(2)31-19)20-32-16-7-3-6-15(22(23,24)25)17(16)21(34)33(20)13-5-4-8-28-10-13/h5-6,8-9,12,19H,3-4H2,1-2H3,(H3,29,31,32,33);2-3,6-8,10,12,19H,4-5H2,1H3,(H3,27,29,30,32);4-7,9,11H,1-3H3,(H2,25,27)(H3,26,28,29,30);3-8,10-11H,1-2H3,(H3,27,29,30,31)/t2*19-;2*11-/m0000/s1 |
| InChIKey | UQDNJRSVILITRD-ZQPUTARXSA-N |
| XLogP | 14.40 |
| TPSA | 567.62 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1914.17 |
| LogP ≤ 5 | 14.40 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 37 |