4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C23H24N6O — CID 118216693

About 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216693) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• PubChem CID: 118216693
• Molecular Formula: C23H24N6O
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.20
• IUPAC Name: 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• SMILES: Cc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1
• InChI: InChI=1S/C23H24N6O/c1-16-2-4-17(5-3-16)14-21-27-28-22-15-18(7-11-29(21)22)20-6-10-24-23(26-20)25-19-8-12-30-13-9-19/h2-7,10-11,15,19H,8-9,12-14H2,1H3,(H,24,25,26)
• InChIKey: NZVHDSGWWJCZIR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216693) is 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Cc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1.

What is the InChIKey of 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The InChIKey is NZVHDSGWWJCZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-16-2-4-17(5-3-16)14-21-27-28-22-15-18(7-11-29(21)22)20-6-10-24-23(26-20)25-19-8-12-30-13-9-19/h2-7,10-11,15,19H,8-9,12-14H2,1H3,(H,24,25,26).

What are the key properties of 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 400.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).