C114H117N37O8 — CID 158128789
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[2-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-6-oxo-N-(4-piperazin-1-yl-3-pyridinyl)-1H-pyrimidine-4-carboxamide (PubChem CID 158128789) has the molecular formula C114H117N37O8 and a molecular weight of 2133.44 g/mol. Its IUPAC name is N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[2-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-6-oxo-N-(4-piperazin-1-yl-3-pyridinyl)-1H-pyrimidine-4-carboxamide.
| Compound Name | N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[2-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-6-oxo-N-(4-piperazin-1-yl-3-pyridinyl)-1H-pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158128789 |
| Molecular Formula | C114H117N37O8 |
| Molecular Weight | 2133.44 g/mol |
| Exact Mass | 2131.99 |
| IUPAC Name | N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[2-[(3R)-3-aminopiperidin-1-yl]phenyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-indazol-1-ylpyrimidine-4-carboxamide;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-6-oxo-N-(4-piperazin-1-yl-3-pyridinyl)-1H-pyrimidine-4-carboxamide |
| SMILES | COc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cc(=O)[nH]1)C2.N[C@@H]1CCCN(c2ccccc2NC(=O)c2ccnc(-n3ncc4ccccc43)n2)C1.N[C@@H]1CCCN(c2ccncc2NC(=O)c2ccnc(-n3ncc4ccccc43)n2)C1.N[C@H]1CCCN(c2ccccc2NC(=O)c2ccnc(-n3ncc4ccccc43)n2)C1.N[C@H]1CCCN(c2ccncc2NC(=O)c2ccnc(-n3ncc4ccccc43)n2)C1 |
| InChI | InChI=1S/C24H27N7O4.2C23H23N7O.2C22H22N8O/c1-34-20-9-15-13-31(14-16(15)10-21(20)35-2)24-28-17(11-22(32)29-24)23(33)27-18-12-26-4-3-19(18)30-7-5-25-6-8-30;2*24-17-7-5-13-29(15-17)21-10-4-2-8-18(21)27-22(31)19-11-12-25-23(28-19)30-20-9-3-1-6-16(20)14-26-30;2*23-16-5-3-11-29(14-16)20-8-9-24-13-18(20)27-21(31)17-7-10-25-22(28-17)30-19-6-2-1-4-15(19)12-26-30/h3-4,9-12,25H,5-8,13-14H2,1-2H3,(H,27,33)(H,28,29,32);2*1-4,6,8-12,14,17H,5,7,13,15,24H2,(H,27,31);2*1-2,4,6-10,12-13,16H,3,5,11,14,23H2,(H,27,31)/t;2*17-;2*16-/m.1010/s1 |
| InChIKey | FSMXUOPFKRABCT-BHOKIRMFSA-N |
| XLogP | 12.14 |
| TPSA | 558.33 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2133.44 |
| LogP ≤ 5 | 12.14 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 39 |