C165H237N27O25S3 — CID 158687624
4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 158687624) has the molecular formula C165H237N27O25S3 and a molecular weight of 3095.08 g/mol. Its IUPAC name is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.
| Compound Name | 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid |
|---|---|
| PubChem CID | 158687624 |
| Molecular Formula | C165H237N27O25S3 |
| Molecular Weight | 3095.08 g/mol |
| Exact Mass | 3092.73 |
| IUPAC Name | 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-methyl-4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)N1CCC(C#N)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(N)=O)CC1.CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCNCC1.CC1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(Cc2ncc(C(=O)O)cn2)CCN(C(=O)OC(C)(C)C)CC1.CC1(N)CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cnc(CC2(C)CCN(C(=O)OC(C)(C)C)CC2)nc1 |
| InChI | InChI=1S/C33H42N4O5S.C27H33N5O2S.C23H26N4OS.C19H29N3O4.C17H25N3O4.C12H22N2O3.C12H20N2O2.C11H22N2O2.C11H18N2O2/c1-31(2,3)41-29(39)36-25-11-10-22(27-9-8-16-43-27)17-23(25)18-26(38)24-20-34-28(35-21-24)19-33(7)12-14-37(15-13-33)30(40)42-32(4,5)6;1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24;1-23(6-8-25-9-7-23)13-22-26-14-18(15-27-22)20(28)12-17-11-16(4-5-19(17)24)21-3-2-10-29-21;1-6-25-16(23)14-12-20-15(21-13-14)11-19(5)7-9-22(10-8-19)17(24)26-18(2,3)4;1-16(2,3)24-15(23)20-7-5-17(4,6-8-20)9-13-18-10-12(11-19-13)14(21)22;1-11(2,3)17-10(16)14-7-5-12(4,6-8-14)9(13)15;1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14;1-10(2,3)15-9(14)13-7-5-11(4,12)6-8-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h8-11,16-17,20-21H,12-15,18-19H2,1-7H3,(H,36,39);4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34);2-5,10-11,14-15,25H,6-9,12-13,24H2,1H3;12-13H,6-11H2,1-5H3;10-11H,5-9H2,1-4H3,(H,21,22);5-8H2,1-4H3,(H2,13,15);5-8H2,1-4H3;5-8,12H2,1-4H3;9H,4-7H2,1-3H3 |
| InChIKey | IFYAYYDKIGUNIN-UHFFFAOYSA-N |
| XLogP | 30.61 |
| TPSA | 701.92 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 220 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3095.08 |
| LogP ≤ 5 | 30.61 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|