C165H179Cl6N31O9 — CID 162111969
N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (PubChem CID 162111969) has the molecular formula C165H179Cl6N31O9 and a molecular weight of 2953.17 g/mol. Its IUPAC name is N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.
| Compound Name | N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 162111969 |
| Molecular Formula | C165H179Cl6N31O9 |
| Molecular Weight | 2953.17 g/mol |
| Exact Mass | 2948.26 |
| IUPAC Name | N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine |
| SMILES | COc1ccc(CCNc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(N)c(Cl)c3)n2)c1.Cc1ccc(C(=O)N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)C(C)C)cn1.Cc1ccncc1C(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.Cc1cncc(C(=O)N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)C(C)C)c1.Cc1ncccc1C(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C |
| InChI | InChI=1S/4C29H30ClN5O2.C25H30ClN5O.C24H29ClN6/c1-19(2)35(28(37)24-8-5-13-31-20(24)3)18-22-6-4-7-23(16-22)26-12-15-33-29(34-26)32-14-11-21-9-10-27(36)25(30)17-21;1-19(2)35(28(37)24-9-7-20(3)33-17-24)18-22-5-4-6-23(15-22)26-12-14-32-29(34-26)31-13-11-21-8-10-27(36)25(30)16-21;1-19(2)35(28(37)24-17-31-12-9-20(24)3)18-22-5-4-6-23(15-22)26-11-14-33-29(34-26)32-13-10-21-7-8-27(36)25(30)16-21;1-19(2)35(28(37)24-13-20(3)16-31-17-24)18-22-5-4-6-23(14-22)26-10-12-33-29(34-26)32-11-9-21-7-8-27(36)25(30)15-21;1-18-16-27-12-13-31(18)17-20-4-3-5-21(14-20)23-9-11-29-25(30-23)28-10-8-19-6-7-24(32-2)22(26)15-19;1-17-15-27-11-12-31(17)16-19-3-2-4-20(13-19)23-8-10-29-24(30-23)28-9-7-18-5-6-22(26)21(25)14-18/h4-10,12-13,15-17,19,36H,11,14,18H2,1-3H3,(H,32,33,34);4-10,12,14-17,19,36H,11,13,18H2,1-3H3,(H,31,32,34);4-9,11-12,14-17,19,36H,10,13,18H2,1-3H3,(H,32,33,34);4-8,10,12-17,19,36H,9,11,18H2,1-3H3,(H,32,33,34);3-7,9,11,14-15,18,27H,8,10,12-13,16-17H2,1-2H3,(H,28,29,30);2-6,8,10,13-14,17,27H,7,9,11-12,15-16,26H2,1H3,(H,28,29,30)/t;;;;18-;17-/m....00/s1 |
| InChIKey | ZGGRJKCSSRAVES-JXWQOIICSA-N |
| XLogP | 31.73 |
| TPSA | 506.37 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2953.17 |
| LogP ≤ 5 | 31.73 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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