N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

C28H31N9O — CID 155587470

About N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587470) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• PubChem CID: 155587470
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• SMILES: Cn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCCC6)ccn45)ncn3)cc2)n1
• InChI: InChI=1S/C28H31N9O/c1-35-33-18-25(34-35)22-7-5-21(6-8-22)17-29-27-16-24(31-20-32-27)26-19-30-28-15-23(9-13-37(26)28)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-20H,2-4,10-12,14,17H2,1H3,(H,29,31,32)
• InChIKey: HSYNHAVSBXVMRU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The IUPAC name of N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587470) is N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The canonical SMILES for N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is Cn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCCC6)ccn45)ncn3)cc2)n1.

What is the InChIKey of N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The InChIKey is HSYNHAVSBXVMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-35-33-18-25(34-35)22-7-5-21(6-8-22)17-29-27-16-24(31-20-32-27)26-19-30-28-15-23(9-13-37(26)28)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-20H,2-4,10-12,14,17H2,1H3,(H,29,31,32).

What are the key properties of N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 509.62 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).