4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide

C29H23N7O2 — CID 162025128

About 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide

4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide (PubChem CID 162025128) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
• PubChem CID: 162025128
• Molecular Formula: C29H23N7O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.19
• IUPAC Name: 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide
• SMILES: CCC(=O)Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(N)=O)cc6)cccc5[nH]4)c3c2)cn1
• InChI: InChI=1S/C29H23N7O2/c1-2-21(37)13-20-11-10-18(14-31-20)19-12-23-26(35-36-28(23)32-15-19)29-33-24-5-3-4-22(25(24)34-29)16-6-8-17(9-7-16)27(30)38/h3-12,14-15H,2,13H2,1H3,(H2,30,38)(H,33,34)(H,32,35,36)
• InChIKey: VLDSKGMEBLEFBO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 143.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?

The IUPAC name of 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide (CID 162025128) is 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide.

What is the SMILES notation for 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?

The canonical SMILES for 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide is CCC(=O)Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(C(N)=O)cc6)cccc5[nH]4)c3c2)cn1.

What is the InChIKey of 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?

The InChIKey is VLDSKGMEBLEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2/c1-2-21(37)13-20-11-10-18(14-31-20)19-12-23-26(35-36-28(23)32-15-19)29-33-24-5-3-4-22(25(24)34-29)16-6-8-17(9-7-16)27(30)38/h3-12,14-15H,2,13H2,1H3,(H2,30,38)(H,33,34)(H,32,35,36).

What are the key properties of 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide?

4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide has a molecular weight of 501.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]benzamide is sourced from PubChem (CID 162025128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).