C139H112N40O5 — CID 157179708
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 157179708) has the molecular formula C139H112N40O5 and a molecular weight of 2422.70 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.
| Compound Name | N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide |
|---|---|
| PubChem CID | 157179708 |
| Molecular Formula | C139H112N40O5 |
| Molecular Weight | 2422.70 g/mol |
| Exact Mass | 2420.97 |
| IUPAC Name | N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide |
| SMILES | CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CCC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CCCC1 |
| InChI | InChI=1S/C29H24N8O.C28H22N8O.C28H24N8O.C27H20N8O.C27H22N8O/c38-29(17-6-1-2-7-17)33-20-12-18(14-30-16-20)19-13-22-26(36-37-27(22)32-15-19)28-34-24-10-5-8-21(25(24)35-28)23-9-3-4-11-31-23;37-28(16-5-3-6-16)32-19-11-17(13-29-15-19)18-12-21-25(35-36-26(21)31-14-18)27-33-23-9-4-7-20(24(23)34-27)22-8-1-2-10-30-22;1-2-3-10-24(37)32-19-12-17(14-29-16-19)18-13-21-26(35-36-27(21)31-15-18)28-33-23-9-6-7-20(25(23)34-28)22-8-4-5-11-30-22;36-27(15-7-8-15)31-18-10-16(12-28-14-18)17-11-20-24(34-35-25(20)30-13-17)26-32-22-6-3-4-19(23(22)33-26)21-5-1-2-9-29-21;1-2-6-23(36)31-18-11-16(13-28-15-18)17-12-20-25(34-35-26(20)30-14-17)27-32-22-9-5-7-19(24(22)33-27)21-8-3-4-10-29-21/h3-5,8-17H,1-2,6-7H2,(H,33,38)(H,34,35)(H,32,36,37);1-2,4,7-16H,3,5-6H2,(H,32,37)(H,33,34)(H,31,35,36);4-9,11-16H,2-3,10H2,1H3,(H,32,37)(H,33,34)(H,31,35,36);1-6,9-15H,7-8H2,(H,31,36)(H,32,33)(H,30,34,35);3-5,7-15H,2,6H2,1H3,(H,31,36)(H,32,33)(H,30,34,35) |
| InChIKey | AOKSZHQTLSBUAO-UHFFFAOYSA-N |
| XLogP | 27.21 |
| TPSA | 625.65 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 184 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2422.70 |
| LogP ≤ 5 | 27.21 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 30 |