1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C70H70N16O9 — CID 157084430

About 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 157084430) has the molecular formula C70H70N16O9 and a molecular weight of 1279.43 g/mol. Its IUPAC name is 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• PubChem CID: 157084430
• Molecular Formula: C70H70N16O9
• Molecular Weight: 1279.43 g/mol
• Exact Mass: 1278.55
• IUPAC Name: 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• SMILES: CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)O)cc4)c23)C1.Nc1nc2ccccc2[nH]1
• InChI: InChI=1S/C35H34N8O4.C28H29N5O5.C7H7N3/c1-3-30(44)42-19-17-24(21-42)37-32-31-29(16-18-36-33(31)43(41-32)20-22-8-12-25(46-2)13-9-22)47-26-14-10-23(11-15-26)34(45)40-35-38-27-6-4-5-7-28(27)39-35;1-3-24(34)32-15-13-20(17-32)30-26-25-23(38-22-10-6-19(7-11-22)28(35)36)12-14-29-27(25)33(31-26)16-18-4-8-21(37-2)9-5-18;8-7-9-5-3-1-2-4-6(5)10-7/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45);4-12,14,20H,3,13,15-17H2,1-2H3,(H,30,31)(H,35,36);1-4H,(H3,8,9,10)/t24-;20-;/m11./s1
• InChIKey: ADXRFHRJNXNABV-YZSQHQJESA-N
• XLogP: 11.38
• TPSA: 312.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.43
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The IUPAC name of 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 157084430) is 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

What is the SMILES notation for 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The canonical SMILES for 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)O)cc4)c23)C1.Nc1nc2ccccc2[nH]1.

What is the InChIKey of 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The InChIKey is ADXRFHRJNXNABV-YZSQHQJESA-N. The full InChI is InChI=1S/C35H34N8O4.C28H29N5O5.C7H7N3/c1-3-30(44)42-19-17-24(21-42)37-32-31-29(16-18-36-33(31)43(41-32)20-22-8-12-25(46-2)13-9-22)47-26-14-10-23(11-15-26)34(45)40-35-38-27-6-4-5-7-28(27)39-35;1-3-24(34)32-15-13-20(17-32)30-26-25-23(38-22-10-6-19(7-11-22)28(35)36)12-14-29-27(25)33(31-26)16-18-4-8-21(37-2)9-5-18;8-7-9-5-3-1-2-4-6(5)10-7/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45);4-12,14,20H,3,13,15-17H2,1-2H3,(H,30,31)(H,35,36);1-4H,(H3,8,9,10)/t24-;20-;/m11./s1.

What are the key properties of 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 1279.43 g/mol, XLogP of 11.38, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-amine;N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 157084430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).