3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide

C31H29N7O — CID 58945619

About 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide (PubChem CID 58945619) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide
• PubChem CID: 58945619
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cnccn34)c2)cc(-n2cnc(CN3CCCC3)c2)c1
• InChI: InChI=1S/C31H29N7O/c1-22-13-26(16-29(14-22)37-20-27(34-21-37)19-36-10-3-4-11-36)35-31(39)25-6-5-23(2)24(15-25)7-8-28-17-33-30-18-32-9-12-38(28)30/h5-6,9,12-18,20-21H,3-4,10-11,19H2,1-2H3,(H,35,39)
• InChIKey: NTVJFBBXLUYZSP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide (CID 58945619) is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cnccn34)c2)cc(-n2cnc(CN3CCCC3)c2)c1.

What is the InChIKey of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide?

The InChIKey is NTVJFBBXLUYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-22-13-26(16-29(14-22)37-20-27(34-21-37)19-36-10-3-4-11-36)35-31(39)25-6-5-23(2)24(15-25)7-8-28-17-33-30-18-32-9-12-38(28)30/h5-6,9,12-18,20-21H,3-4,10-11,19H2,1-2H3,(H,35,39).

What are the key properties of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide?

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide has a molecular weight of 515.62 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 58945619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).