C79H80Cl2F3N25S — CID 158982702
6-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[2-(2-chlorophenyl)pyrrolidin-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-amine;2-[[6-[2-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 158982702) has the molecular formula C79H80Cl2F3N25S and a molecular weight of 1539.65 g/mol. Its IUPAC name is 6-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[2-(2-chlorophenyl)pyrrolidin-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-amine;2-[[6-[2-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
| Compound Name | 6-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[2-(2-chlorophenyl)pyrrolidin-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-amine;2-[[6-[2-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile |
|---|---|
| PubChem CID | 158982702 |
| Molecular Formula | C79H80Cl2F3N25S |
| Molecular Weight | 1539.65 g/mol |
| Exact Mass | 1537.61 |
| IUPAC Name | 6-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[2-(2-chlorophenyl)pyrrolidin-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-amine;2-[[6-[2-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile |
| SMILES | Cc1cc(F)ccc1C1CCCN1c1cc(Nc2cc(C3CC3)[nH]n2)ncn1.Fc1ccc(C2CCCN2c2cc(Nc3cc(C4CC4)[nH]n3)ncn2)c(Cl)c1.N#Cc1cnc(Nc2cc(N3CCCC3c3ccc(F)cc3)ncn2)s1.Nc1nc(Nc2cc(C3CC3)[nH]n2)cc(N2CCCC2c2ccccc2Cl)n1 |
| InChI | InChI=1S/C21H23FN6.C20H20ClFN6.C20H22ClN7.C18H15FN6S/c1-13-9-15(22)6-7-16(13)18-3-2-8-28(18)21-11-19(23-12-24-21)25-20-10-17(26-27-20)14-4-5-14;21-15-8-13(22)5-6-14(15)17-2-1-7-28(17)20-10-18(23-11-24-20)25-19-9-16(26-27-19)12-3-4-12;21-14-5-2-1-4-13(14)16-6-3-9-28(16)19-11-17(24-20(22)25-19)23-18-10-15(26-27-18)12-7-8-12;19-13-5-3-12(4-6-13)15-2-1-7-25(15)17-8-16(22-11-23-17)24-18-21-10-14(9-20)26-18/h6-7,9-12,14,18H,2-5,8H2,1H3,(H2,23,24,25,26,27);5-6,8-12,17H,1-4,7H2,(H2,23,24,25,26,27);1-2,4-5,10-12,16H,3,6-9H2,(H4,22,23,24,25,26,27);3-6,8,10-11,15H,1-2,7H2,(H,21,22,23,24) |
| InChIKey | JPEXLQMJRLXFIK-UHFFFAOYSA-N |
| XLogP | 17.99 |
| TPSA | 312.94 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 110 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1539.65 |
| LogP ≤ 5 | 17.99 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |