C101H130Cl4N20O9 — CID 159928275
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 159928275) has the molecular formula C101H130Cl4N20O9 and a molecular weight of 1910.09 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
| Compound Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide |
|---|---|
| PubChem CID | 159928275 |
| Molecular Formula | C101H130Cl4N20O9 |
| Molecular Weight | 1910.09 g/mol |
| Exact Mass | 1906.91 |
| IUPAC Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide |
| SMILES | CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CC1CCC(NC(=O)c2cnc(N3CC4CC4C3CO)nc2NCc2ccc(CO)c(Cl)c2)CC1.O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1 |
| InChI | InChI=1S/C26H34ClN5O3.3C25H32ClN5O2/c1-15-2-6-19(7-3-15)30-25(35)21-11-29-26(32-12-18-9-20(18)23(32)14-34)31-24(21)28-10-16-4-5-17(13-33)22(27)8-16;2*1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16;26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h4-5,8,11,15,18-20,23,33-34H,2-3,6-7,9-10,12-14H2,1H3,(H,30,35)(H,28,29,31);2*4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30);7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30) |
| InChIKey | NZHOSWCUGDBDJJ-UHFFFAOYSA-N |
| XLogP | 15.50 |
| TPSA | 381.75 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1910.09 |
| LogP ≤ 5 | 15.50 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 25 |