C125H126N26O9S2 — CID 159744430
4-[4-(5-amino-6-methylpyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1,3-benzothiazol-2-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-benzylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-3-ylcyclobutane-1-carboxamide (PubChem CID 159744430) has the molecular formula C125H126N26O9S2 and a molecular weight of 2200.69 g/mol. Its IUPAC name is 4-[4-(5-amino-6-methylpyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1,3-benzothiazol-2-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-benzylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-3-ylcyclobutane-1-carboxamide.
| Compound Name | 4-[4-(5-amino-6-methylpyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1,3-benzothiazol-2-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-benzylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-3-ylcyclobutane-1-carboxamide |
|---|---|
| PubChem CID | 159744430 |
| Molecular Formula | C125H126N26O9S2 |
| Molecular Weight | 2200.69 g/mol |
| Exact Mass | 2198.96 |
| IUPAC Name | 4-[4-(5-amino-6-methylpyrazin-2-yl)phenyl]-N-[5-(2-methyl-1,3-thiazol-4-yl)-2-pyridinyl]oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1,3-benzothiazol-2-yl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-benzylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-pyridin-3-ylcyclobutane-1-carboxamide |
| SMILES | CN1CCN(c2cccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)c2)CC1.Cc1nc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(C)n5)cc4)CCOCC3)nc2)cs1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(Cc5ccccc5)cc4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4cccnc4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc5ccccc5s4)CCOCC3)cc2)cn1 |
| InChI | InChI=1S/C29H28N4O2.C27H32N6O2.C26H26N6O2S.C23H21N5O2S.C20H19N5O/c30-28-31-19-24(20-32-28)23-8-10-25(11-9-23)29(14-16-35-17-15-29)27(34)33-26-12-6-22(7-13-26)18-21-4-2-1-3-5-21;1-32-11-13-33(14-12-32)24-4-2-3-23(17-24)31-25(34)27(9-15-35-16-10-27)22-7-5-20(6-8-22)21-18-29-26(28)30-19-21;1-16-24(27)29-14-21(30-16)18-3-6-20(7-4-18)26(9-11-34-12-10-26)25(33)32-23-8-5-19(13-28-23)22-15-35-17(2)31-22;24-21-25-13-16(14-26-21)15-5-7-17(8-6-15)23(9-11-30-12-10-23)20(29)28-22-27-18-3-1-2-4-19(18)31-22;21-19-23-11-15(12-24-19)14-4-6-16(7-5-14)20(8-2-9-20)18(26)25-17-3-1-10-22-13-17/h1-13,19-20H,14-18H2,(H,33,34)(H2,30,31,32);2-8,17-19H,9-16H2,1H3,(H,31,34)(H2,28,29,30);3-8,13-15H,9-12H2,1-2H3,(H2,27,29)(H,28,32,33);1-8,13-14H,9-12H2,(H2,24,25,26)(H,27,28,29);1,3-7,10-13H,2,8-9H2,(H,25,26)(H2,21,23,24) |
| InChIKey | NCWBFXZCMLTBPO-UHFFFAOYSA-N |
| XLogP | 19.92 |
| TPSA | 499.46 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2200.69 |
| LogP ≤ 5 | 19.92 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |