N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

C31H32N6S — CID 145036103

About N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (PubChem CID 145036103) has the molecular formula C31H32N6S and a molecular weight of 520.71 g/mol. Its IUPAC name is N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• PubChem CID: 145036103
• Molecular Formula: C31H32N6S
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc(NC)c(Cc3nc4nccc(-c5cccs5)c4[nH]3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C31H32N6S/c1-20(21-7-4-3-5-8-21)35-25-16-24(18-33-19-25)22-10-11-27(32-2)23(15-22)17-29-36-30-26(28-9-6-14-38-28)12-13-34-31(30)37-29/h6,9-16,18-19,21,32,35H,1,3-5,7-8,17H2,2H3,(H,34,36,37)
• InChIKey: SBXLIAZAGIIHTQ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The IUPAC name of N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (CID 145036103) is N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc(NC)c(Cc3nc4nccc(-c5cccs5)c4[nH]3)c2)c1)C1CCCCC1.

What is the InChIKey of N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The InChIKey is SBXLIAZAGIIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6S/c1-20(21-7-4-3-5-8-21)35-25-16-24(18-33-19-25)22-10-11-27(32-2)23(15-22)17-29-36-30-26(28-9-6-14-38-28)12-13-34-31(30)37-29/h6,9-16,18-19,21,32,35H,1,3-5,7-8,17H2,2H3,(H,34,36,37).

What are the key properties of N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine has a molecular weight of 520.71 g/mol, XLogP of 7.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 145036103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).