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

C35H34N8O4 — CID 118623910

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

N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide (PubChem CID 118623910) has the molecular formula C35H34N8O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
• PubChem CID: 118623910
• Molecular Formula: C35H34N8O4
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
• SMILES: CCC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1
• InChI: InChI=1S/C35H34N8O4/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/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45)
• InChIKey: TZMZYFUTBFONAF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide (CID 118623910) is N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide.

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

The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide is CCC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.

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

The InChIKey is TZMZYFUTBFONAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O4/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/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45).

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

N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide has a molecular weight of 630.71 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide is sourced from PubChem (CID 118623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).