5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine

C29H25FN8 — CID 145032901

About 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine

5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine (PubChem CID 145032901) has the molecular formula C29H25FN8 and a molecular weight of 504.57 g/mol. Its IUPAC name is 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145032901
• Molecular Formula: C29H25FN8
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.22
• IUPAC Name: 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2F)c1)C(C)CC
• InChI: InChI=1S/C29H25FN8/c1-4-16(2)17(3)34-19-12-18(13-31-14-19)26-25(30)24-23(15-33-26)37-38-28(24)29-35-22-10-7-8-20(27(22)36-29)21-9-5-6-11-32-21/h5-16,34H,3-4H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: ASWCNIGSVCTVSN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine (CID 145032901) is 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine is C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2F)c1)C(C)CC.

What is the InChIKey of 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine?

The InChIKey is ASWCNIGSVCTVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8/c1-4-16(2)17(3)34-19-12-18(13-31-14-19)26-25(30)24-23(15-33-26)37-38-28(24)29-35-22-10-7-8-20(27(22)36-29)21-9-5-6-11-32-21/h5-16,34H,3-4H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine?

5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine has a molecular weight of 504.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(3-methylpent-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145032901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).