5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile

C31H30ClN7O2 — CID 126485236

About 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile

5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile (PubChem CID 126485236) has the molecular formula C31H30ClN7O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile
• PubChem CID: 126485236
• Molecular Formula: C31H30ClN7O2
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.21
• IUPAC Name: 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile
• SMILES: CCc1cc(C#N)nc(Cl)c1Nc1cc2c(ncn2C)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
• InChI: InChI=1S/C31H30ClN7O2/c1-5-22-14-23(16-33)35-30(32)28(22)36-27-15-26-29(34-19-38(26)2)31(37-27)39(17-20-6-10-24(40-3)11-7-20)18-21-8-12-25(41-4)13-9-21/h6-15,19H,5,17-18H2,1-4H3,(H,36,37)
• InChIKey: PTAAKTSYJWSSLD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 101.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile?

The IUPAC name of 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile (CID 126485236) is 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile?

The canonical SMILES for 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile is CCc1cc(C#N)nc(Cl)c1Nc1cc2c(ncn2C)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.

What is the InChIKey of 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile?

The InChIKey is PTAAKTSYJWSSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O2/c1-5-22-14-23(16-33)35-30(32)28(22)36-27-15-26-29(34-19-38(26)2)31(37-27)39(17-20-6-10-24(40-3)11-7-20)18-21-8-12-25(41-4)13-9-21/h6-15,19H,5,17-18H2,1-4H3,(H,36,37).

What are the key properties of 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile?

5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile has a molecular weight of 568.08 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]amino]-6-chloro-4-ethylpyridine-2-carbonitrile is sourced from PubChem (CID 126485236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).