C146H161N37O20S7 — CID 158527555
N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide (PubChem CID 158527555) has the molecular formula C146H161N37O20S7 and a molecular weight of 2978.60 g/mol. Its IUPAC name is N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide.
| Compound Name | N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide |
|---|---|
| PubChem CID | 158527555 |
| Molecular Formula | C146H161N37O20S7 |
| Molecular Weight | 2978.60 g/mol |
| Exact Mass | 2976.08 |
| IUPAC Name | N-cyclopropyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-[(1-methylpiperidin-4-yl)methyl]-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(oxan-4-ylmethyl)thiophene-3-carboxamide;5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide |
| SMILES | CCNC(=O)c1csc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1.CN1CCC(CNC(=O)c2csc(Cc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)c2)CC1.COCCNC(=O)c1csc(Cc2nc(O[C@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1.Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NC5CC5)cs4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NCC5CCOCC5)cs4)nc(O[C@H]4CCOC4)c32)cn1.Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NCc5cccs5)cs4)nc(O[C@H]4CCOC4)c32)cn1 |
| InChI | InChI=1S/C27H33N7O3S.C26H30N6O4S.C25H24N6O3S2.C23H26N6O4S.C23H24N6O3S.C22H24N6O3S/c1-32-7-3-18(4-8-32)13-28-26(35)19-11-22(38-17-19)12-24-30-23-5-9-34(20-14-29-33(2)15-20)25(23)27(31-24)37-21-6-10-36-16-21;1-31-14-19(13-28-31)32-6-2-22-24(32)26(36-20-5-9-35-15-20)30-23(29-22)11-21-10-18(16-37-21)25(33)27-12-17-3-7-34-8-4-17;1-30-13-17(11-27-30)31-6-4-21-23(31)25(34-18-5-7-33-14-18)29-22(28-21)10-20-9-16(15-36-20)24(32)26-12-19-3-2-8-35-19;1-28-12-16(11-25-28)29-6-3-19-21(29)23(33-17-4-7-32-13-17)27-20(26-19)10-18-9-15(14-34-18)22(30)24-5-8-31-2;1-28-11-16(10-24-28)29-6-4-19-21(29)23(32-17-5-7-31-12-17)27-20(26-19)9-18-8-14(13-33-18)22(30)25-15-2-3-15;1-3-23-21(29)14-8-17(32-13-14)9-19-25-18-4-6-28(15-10-24-27(2)11-15)20(18)22(26-19)31-16-5-7-30-12-16/h5,9,11,14-15,17-18,21H,3-4,6-8,10,12-13,16H2,1-2H3,(H,28,35);2,6,10,13-14,16-17,20H,3-5,7-9,11-12,15H2,1H3,(H,27,33);2-4,6,8-9,11,13,15,18H,5,7,10,12,14H2,1H3,(H,26,32);3,6,9,11-12,14,17H,4-5,7-8,10,13H2,1-2H3,(H,24,30);4,6,8,10-11,13,15,17H,2-3,5,7,9,12H2,1H3,(H,25,30);4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t21-;20-;18-;2*17-;16-/m000000/s1 |
| InChIKey | HMYSVKZWHNCCMP-KJDXWSIGSA-N |
| XLogP | 18.08 |
| TPSA | 598.24 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2978.60 |
| LogP ≤ 5 | 18.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|