C117H116Cl5N29O13 — CID 160587933
N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 160587933) has the molecular formula C117H116Cl5N29O13 and a molecular weight of 2313.67 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
| Compound Name | N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide |
|---|---|
| PubChem CID | 160587933 |
| Molecular Formula | C117H116Cl5N29O13 |
| Molecular Weight | 2313.67 g/mol |
| Exact Mass | 2309.78 |
| IUPAC Name | N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide |
| SMILES | CC(CO)NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC(CO)CO)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC1CCCCC1O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1 |
| InChI | InChI=1S/C27H29ClN6O3.C24H25ClN6O4.C24H25ClN6O3.C21H17ClN6O.C21H20ClN5O2/c28-19-15-29-27(34-24(19)31-20-5-1-2-6-21(20)32-25(36)16-9-10-16)30-18-13-11-17(12-14-18)26(37)33-22-7-3-4-8-23(22)35;25-18-11-26-24(28-16-9-7-15(8-10-16)22(34)27-17(12-32)13-33)31-21(18)29-19-3-1-2-4-20(19)30-23(35)14-5-6-14;1-14(13-32)27-22(33)16-8-10-17(11-9-16)28-24-26-12-18(25)21(31-24)29-19-4-2-3-5-20(19)30-23(34)15-6-7-15;22-16-12-24-21(25-15-9-5-13(11-23)6-10-15)28-19(16)26-17-3-1-2-4-18(17)27-20(29)14-7-8-14;1-29-15-10-8-14(9-11-15)24-21-23-12-16(22)19(27-21)25-17-4-2-3-5-18(17)26-20(28)13-6-7-13/h1-2,5-6,11-16,22-23,35H,3-4,7-10H2,(H,32,36)(H,33,37)(H2,29,30,31,34);1-4,7-11,14,17,32-33H,5-6,12-13H2,(H,27,34)(H,30,35)(H2,26,28,29,31);2-5,8-12,14-15,32H,6-7,13H2,1H3,(H,27,33)(H,30,34)(H2,26,28,29,31);1-6,9-10,12,14H,7-8H2,(H,27,29)(H2,24,25,26,28);2-5,8-13H,6-7H2,1H3,(H,26,28)(H2,23,24,25,27) |
| InChIKey | RCQBMKANHSNMJV-UHFFFAOYSA-N |
| XLogP | 21.94 |
| TPSA | 595.94 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 164 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2313.67 |
| LogP ≤ 5 | 21.94 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 34 |