C108H103N31O12 — CID 157218523
3-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;2-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 157218523) has the molecular formula C108H103N31O12 and a molecular weight of 2027.22 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;2-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.
| Compound Name | 3-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;2-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide |
|---|---|
| PubChem CID | 157218523 |
| Molecular Formula | C108H103N31O12 |
| Molecular Weight | 2027.22 g/mol |
| Exact Mass | 2025.84 |
| IUPAC Name | 3-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;2-methyl-N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]butan-2-one;N-[5-[3-[4-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide |
| SMILES | CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCOCC6)cccc5[nH]4)c3c2)c1.CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCOCC6)cccc5[nH]4)c3c2)c1.CCC(=O)Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCOCC6)cccc5[nH]4)c3c2)cn1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCOCC6)cccc5[nH]4)c3c2)c1 |
| InChI | InChI=1S/C28H28N8O3.C27H26N8O3.C27H25N7O3.C26H24N8O3/c1-16(2)10-23(37)31-19-11-17(13-29-15-19)18-12-21-25(34-35-26(21)30-14-18)27-32-22-5-3-4-20(24(22)33-27)28(38)36-6-8-39-9-7-36;1-15(2)26(36)30-18-10-16(12-28-14-18)17-11-20-23(33-34-24(20)29-13-17)25-31-21-5-3-4-19(22(21)32-25)27(37)35-6-8-38-9-7-35;1-2-19(35)13-18-7-6-16(14-28-18)17-12-21-24(32-33-25(21)29-15-17)26-30-22-5-3-4-20(23(22)31-26)27(36)34-8-10-37-11-9-34;1-2-21(35)29-17-10-15(12-27-14-17)16-11-19-23(32-33-24(19)28-13-16)25-30-20-5-3-4-18(22(20)31-25)26(36)34-6-8-37-9-7-34/h3-5,11-16H,6-10H2,1-2H3,(H,31,37)(H,32,33)(H,30,34,35);3-5,10-15H,6-9H2,1-2H3,(H,30,36)(H,31,32)(H,29,33,34);3-7,12,14-15H,2,8-11,13H2,1H3,(H,30,31)(H,29,32,33);3-5,10-14H,2,6-9H2,1H3,(H,29,35)(H,30,31)(H,28,32,33) |
| InChIKey | ASRXRJPVWXNATL-UHFFFAOYSA-N |
| XLogP | 14.59 |
| TPSA | 555.09 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2027.22 |
| LogP ≤ 5 | 14.59 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 28 |