bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine

C28H23N3OS — CID 87782932

About bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine (PubChem CID 87782932) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine
• PubChem CID: 87782932
• Molecular Formula: C28H23N3OS
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.16
• IUPAC Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine
• SMILES: C#Cc1ccsc1-c1nc2cc(C)ccn2c1NCc1ccccc1OC.c1cc2cc-2c1
• InChI: InChI=1S/C22H19N3OS.C6H4/c1-4-16-10-12-27-21(16)20-22(25-11-9-15(2)13-19(25)24-20)23-14-17-7-5-6-8-18(17)26-3;1-2-5-4-6(5)3-1/h1,5-13,23H,14H2,2-3H3;1-4H
• InChIKey: WPIFAWPLHOFRGE-UHFFFAOYSA-N
• XLogP: 6.64
• 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	6.64
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 bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine?

The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine (CID 87782932) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine.

What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine?

The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine is C#Cc1ccsc1-c1nc2cc(C)ccn2c1NCc1ccccc1OC.c1cc2cc-2c1.

What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine?

The InChIKey is WPIFAWPLHOFRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS.C6H4/c1-4-16-10-12-27-21(16)20-22(25-11-9-15(2)13-19(25)24-20)23-14-17-7-5-6-8-18(17)26-3;1-2-5-4-6(5)3-1/h1,5-13,23H,14H2,2-3H3;1-4H.

What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine?

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine has a molecular weight of 449.58 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-(3-ethynylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-7-methylimidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 87782932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).