N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C25H20ClN7S — CID 137109615

About N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137109615) has the molecular formula C25H20ClN7S and a molecular weight of 486.00 g/mol. Its IUPAC name is N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 137109615
• Molecular Formula: C25H20ClN7S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.12
• IUPAC Name: N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C25H20ClN7S/c1-2-27-11-14-10-15(13-28-12-14)17-6-7-19-23(29-17)24(33-32-19)25-30-18-5-3-4-16(22(18)31-25)20-8-9-21(26)34-20/h3-10,12-13,27H,2,11H2,1H3,(H,30,31)(H,32,33)
• InChIKey: UBRKIMSHMXEHMH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137109615) is N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cccc5[nH]4)c3n2)c1.

What is the InChIKey of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is UBRKIMSHMXEHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7S/c1-2-27-11-14-10-15(13-28-12-14)17-6-7-19-23(29-17)24(33-32-19)25-30-18-5-3-4-16(22(18)31-25)20-8-9-21(26)34-20/h3-10,12-13,27H,2,11H2,1H3,(H,30,31)(H,32,33).

What are the key properties of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 486.00 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137109615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).