N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

C28H23N3OS — CID 69318527

About N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine

N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (PubChem CID 69318527) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
• PubChem CID: 69318527
• Molecular Formula: C28H23N3OS
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine
• SMILES: COc1ccc(CNc2c(-c3ccc(C#Cc4ccccc4)s3)nc3ccc(C)cn23)cc1
• InChI: InChI=1S/C28H23N3OS/c1-20-8-17-26-30-27(25-16-15-24(33-25)14-11-21-6-4-3-5-7-21)28(31(26)19-20)29-18-22-9-12-23(32-2)13-10-22/h3-10,12-13,15-17,19,29H,18H2,1-2H3
• InChIKey: XPNFFEZIZAPPAY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 38.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine (CID 69318527) is N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is COc1ccc(CNc2c(-c3ccc(C#Cc4ccccc4)s3)nc3ccc(C)cn23)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?

The InChIKey is XPNFFEZIZAPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS/c1-20-8-17-26-30-27(25-16-15-24(33-25)14-11-21-6-4-3-5-7-21)28(31(26)19-20)29-18-22-9-12-23(32-2)13-10-22/h3-10,12-13,15-17,19,29H,18H2,1-2H3.

What are the key properties of N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine?

N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine has a molecular weight of 449.58 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-6-methyl-2-[5-(2-phenylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 69318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).