3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C27H23N5 — CID 3914624

About 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3914624) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 3914624
• Molecular Formula: C27H23N5
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.20
• IUPAC Name: 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCc2cccnc2)cc1
• InChI: InChI=1S/C27H23N5/c1-18-9-11-20(12-10-18)14-22-19(2)23(15-28)27-31-24-7-3-4-8-25(24)32(27)26(22)30-17-21-6-5-13-29-16-21/h3-13,16,30H,14,17H2,1-2H3
• InChIKey: XIDCAMJPZQBQDJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 66.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3914624) is 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCc2cccnc2)cc1.

What is the InChIKey of 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is XIDCAMJPZQBQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5/c1-18-9-11-20(12-10-18)14-22-19(2)23(15-28)27-31-24-7-3-4-8-25(24)32(27)26(22)30-17-21-6-5-13-29-16-21/h3-13,16,30H,14,17H2,1-2H3.

What are the key properties of 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?

3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 417.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3914624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).