C107H128Cl4N18O12 — CID 158083434
2-(6-azaspiro[2.5]octan-6-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 158083434) has the molecular formula C107H128Cl4N18O12 and a molecular weight of 2000.13 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
| Compound Name | 2-(6-azaspiro[2.5]octan-6-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide |
|---|---|
| PubChem CID | 158083434 |
| Molecular Formula | C107H128Cl4N18O12 |
| Molecular Weight | 2000.13 g/mol |
| Exact Mass | 1996.87 |
| IUPAC Name | 2-(6-azaspiro[2.5]octan-6-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide |
| SMILES | CC1CCC(NC(=O)c2cnc(N3CCC4(CC3)CC4)nc2OCc2ccc(CO)c(Cl)c2)CC1.O=C(NCCN1CCCCC1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccc1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(NCc1ccccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1 |
| InChI | InChI=1S/C27H36ClN5O3.C27H35ClN4O3.C27H29ClN4O3.C26H28ClN5O3/c28-23-16-20(4-5-21(23)18-34)19-36-25-22(24(35)29-10-15-32-11-2-1-3-12-32)17-30-26(31-25)33-13-8-27(6-7-27)9-14-33;1-18-2-6-21(7-3-18)30-24(34)22-15-29-26(32-12-10-27(8-9-27)11-13-32)31-25(22)35-17-19-4-5-20(16-33)23(28)14-19;28-23-14-20(6-7-21(23)17-33)18-35-25-22(24(34)29-15-19-4-2-1-3-5-19)16-30-26(31-25)32-12-10-27(8-9-27)11-13-32;27-22-13-18(4-5-19(22)16-33)17-35-24-21(23(34)29-14-20-3-1-2-10-28-20)15-30-25(31-24)32-11-8-26(6-7-26)9-12-32/h4-5,16-17,34H,1-3,6-15,18-19H2,(H,29,35);4-5,14-15,18,21,33H,2-3,6-13,16-17H2,1H3,(H,30,34);1-7,14,16,33H,8-13,15,17-18H2,(H,29,34);1-5,10,13,15,33H,6-9,11-12,14,16-17H2,(H,29,34) |
| InChIKey | FNFMDLDHNFJGPU-UHFFFAOYSA-N |
| XLogP | 17.11 |
| TPSA | 366.45 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2000.13 |
| LogP ≤ 5 | 17.11 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |