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

C31H31N7S — CID 139418250

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

1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 139418250) has the molecular formula C31H31N7S and a molecular weight of 533.71 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 139418250
• Molecular Formula: C31H31N7S
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.24
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: CCc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1
• InChI: InChI=1S/C31H31N7S/c1-2-23-10-11-27(39-23)24-8-5-9-26-28(24)36-31(35-26)29-25-13-22(18-34-30(25)38-37-29)21-12-20(16-33-17-21)15-32-14-19-6-3-4-7-19/h5,8-13,16-19,32H,2-4,6-7,14-15H2,1H3,(H,35,36)(H,34,37,38)
• InChIKey: IFCFPIOLHRZLOK-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 139418250) is 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

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

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is CCc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1.

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

The InChIKey is IFCFPIOLHRZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7S/c1-2-23-10-11-27(39-23)24-8-5-9-26-28(24)36-31(35-26)29-25-13-22(18-34-30(25)38-37-29)21-12-20(16-33-17-21)15-32-14-19-6-3-4-7-19/h5,8-13,16-19,32H,2-4,6-7,14-15H2,1H3,(H,35,36)(H,34,37,38).

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

1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 533.71 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 139418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).