N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

C26H25N7S — CID 24971392

About N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 24971392) has the molecular formula C26H25N7S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
• PubChem CID: 24971392
• Molecular Formula: C26H25N7S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.19
• IUPAC Name: N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(C)n4)cc3)nc2n1
• InChI: InChI=1S/C26H25N7S/c1-17-29-23(33-32-17)12-13-27-15-18-8-10-20(11-9-18)24-22(19-6-4-3-5-7-19)14-21-16-28-26(34-2)31-25(21)30-24/h3-11,14,16,27H,12-13,15H2,1-2H3,(H,29,32,33)
• InChIKey: AYDUKKLNEOXCBX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?

The IUPAC name of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 24971392) is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.

What is the SMILES notation for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?

The canonical SMILES for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(C)n4)cc3)nc2n1.

What is the InChIKey of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?

The InChIKey is AYDUKKLNEOXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7S/c1-17-29-23(33-32-17)12-13-27-15-18-8-10-20(11-9-18)24-22(19-6-4-3-5-7-19)14-21-16-28-26(34-2)31-25(21)30-24/h3-11,14,16,27H,12-13,15H2,1-2H3,(H,29,32,33).

What are the key properties of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?

N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 467.60 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 24971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).