C189H257Cl6N33O12S — CID 158398799
N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-cyanopyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone (PubChem CID 158398799) has the molecular formula C189H257Cl6N33O12S and a molecular weight of 3428.14 g/mol. Its IUPAC name is N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-cyanopyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone.
| Compound Name | N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-cyanopyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone |
|---|---|
| PubChem CID | 158398799 |
| Molecular Formula | C189H257Cl6N33O12S |
| Molecular Weight | 3428.14 g/mol |
| Exact Mass | 3422.84 |
| IUPAC Name | N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-cyanopyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone |
| SMILES | CN(C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C#N)CC2)CC1)S(C)(=O)=O.CNC(=O)C1CCN(C2CCN(C(=O)c3nc(C)nc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1.Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1.Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC(O)CC2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCCC2)C1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCCCC2)C1.Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC2)CC1 |
| InChI | InChI=1S/C31H45N5O2.C30H42N6O3S.C27H38N4O.C26H33Cl2N5O2.C26H34Cl2N4O2.C26H36N4O.C23H29Cl2N5O/c1-21-27(12-9-23-7-10-25(11-8-23)31(3,4)5)33-22(2)34-28(21)30(38)36-19-15-26(16-20-36)35-17-13-24(14-18-35)29(37)32-6;1-30(2,3)23-9-6-22(7-10-23)8-11-27-26(20-31)28(33-21-32-27)29(37)36-18-14-25(15-19-36)35-16-12-24(13-17-35)34(4)40(5,38)39;1-20-24(13-10-21-8-11-22(12-9-21)27(2,3)4)28-19-29-25(20)26(32)31-17-14-23(18-31)30-15-6-5-7-16-30;1-18-22(7-5-6-19-8-9-20(27)21(28)16-19)30-17-31-23(18)24(34)32-14-10-26(11-15-32,25(29)35)33-12-3-2-4-13-33;1-18-24(6-2-4-19-7-8-22(27)23(28)16-19)29-17-30-25(18)26(34)32-13-9-20(10-14-32)31-12-3-5-21(33)11-15-31;1-19-23(12-9-20-7-10-21(11-8-20)26(2,3)4)27-18-28-24(19)25(31)30-16-13-22(17-30)29-14-5-6-15-29;1-16-21(23(31)30-12-7-18(8-13-30)29-10-2-3-11-29)27-15-28-22(16)26-9-6-17-4-5-19(24)20(25)14-17/h7-8,10-11,24,26H,9,12-20H2,1-6H3,(H,32,37);6-7,9-10,21,24-25H,8,11-19H2,1-5H3;8-9,11-12,19,23H,5-7,10,13-18H2,1-4H3;8-9,16-17H,2-7,10-15H2,1H3,(H2,29,35);7-8,16-17,20-21,33H,2-6,9-15H2,1H3;7-8,10-11,18,22H,5-6,9,12-17H2,1-4H3;4-5,14-15,18H,2-3,6-13H2,1H3,(H,26,27,28) |
| InChIKey | GXVSNGKHRSLXQO-UHFFFAOYSA-N |
| XLogP | 29.75 |
| TPSA | 510.93 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 241 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3428.14 |
| LogP ≤ 5 | 29.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |