C144H156Cl5N23O10S5 — CID 162100805
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 162100805) has the molecular formula C144H156Cl5N23O10S5 and a molecular weight of 2706.58 g/mol. Its IUPAC name is N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
| Compound Name | N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
|---|---|
| PubChem CID | 162100805 |
| Molecular Formula | C144H156Cl5N23O10S5 |
| Molecular Weight | 2706.58 g/mol |
| Exact Mass | 2701.95 |
| IUPAC Name | N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| SMILES | CCOc1ccc(-c2cnc(N)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cnccn2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3cnc(N)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1 |
| InChI | InChI=1S/2C29H32ClN5O2S.2C29H31ClN4O2S.C28H30ClN5O2S/c1-31-21-9-11-22(12-10-21)35(28(36)27-26(30)23-6-4-5-7-25(23)38-27)17-19-14-18(8-13-24(19)37-3)20-15-33-29(32-2)34-16-20;1-3-37-24-13-8-18(20-15-33-29(31)34-16-20)14-19(24)17-35(22-11-9-21(32-2)10-12-22)28(36)27-26(30)23-6-4-5-7-25(23)38-27;1-3-36-25-13-8-19(21-15-32-18-33-16-21)14-20(25)17-34(23-11-9-22(31-2)10-12-23)29(35)28-27(30)24-6-4-5-7-26(24)37-28;1-3-36-25-13-8-19(24-17-32-14-15-33-24)16-20(25)18-34(22-11-9-21(31-2)10-12-22)29(35)28-27(30)23-6-4-5-7-26(23)37-28;1-31-20-8-10-21(11-9-20)34(27(35)26-25(29)22-5-3-4-6-24(22)37-26)16-18-13-17(7-12-23(18)36-2)19-14-32-28(30)33-15-19/h4-8,13-16,21-22,31H,9-12,17H2,1-3H3,(H,32,33,34);4-8,13-16,21-22,32H,3,9-12,17H2,1-2H3,(H2,31,33,34);4-8,13-16,18,22-23,31H,3,9-12,17H2,1-2H3;4-8,13-17,21-22,31H,3,9-12,18H2,1-2H3;3-7,12-15,20-21,31H,8-11,16H2,1-2H3,(H2,30,32,33) |
| InChIKey | ZEVWQHSINNNXIX-UHFFFAOYSA-N |
| XLogP | 31.34 |
| TPSA | 400.82 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2706.58 |
| LogP ≤ 5 | 31.34 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 33 |