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

C23H24N6O — CID 118216625

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

N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine (PubChem CID 118216625) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
• PubChem CID: 118216625
• Molecular Formula: C23H24N6O
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.20
• IUPAC Name: N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
• SMILES: CC(c1ccccc1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
• InChI: InChI=1S/C23H24N6O/c1-16(17-5-3-2-4-6-17)22-28-27-21-15-18(8-12-29(21)22)20-7-11-24-23(26-20)25-19-9-13-30-14-10-19/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,24,25,26)
• InChIKey: SMIXXYUIHDLWPI-UHFFFAOYSA-N
• XLogP: 3.93
• 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	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine (CID 118216625) is N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine.

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

The canonical SMILES for N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine is CC(c1ccccc1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.

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

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

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

N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine has a molecular weight of 400.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 118216625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).