4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide

C29H32N6O3 — CID 67990725

About 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide

4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide (PubChem CID 67990725) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
• PubChem CID: 67990725
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
• SMILES: Cc1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3c(NCC(C)(C)O)n2)cc1CC(N)=O
• InChI: InChI=1S/C29H32N6O3/c1-17-4-5-20(12-21(17)13-25(30)36)23-15-35-24(14-31-27(35)26(34-23)32-16-29(2,3)38)18-6-8-19(9-7-18)28(37)33-22-10-11-22/h4-9,12,14-15,22,38H,10-11,13,16H2,1-3H3,(H2,30,36)(H,32,34)(H,33,37)
• InChIKey: VBXZDMZTVCMSJL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 134.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide?

The IUPAC name of 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide (CID 67990725) is 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide.

What is the SMILES notation for 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide?

The canonical SMILES for 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide is Cc1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3c(NCC(C)(C)O)n2)cc1CC(N)=O.

What is the InChIKey of 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide?

The InChIKey is VBXZDMZTVCMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-17-4-5-20(12-21(17)13-25(30)36)23-15-35-24(14-31-27(35)26(34-23)32-16-29(2,3)38)18-6-8-19(9-7-18)28(37)33-22-10-11-22/h4-9,12,14-15,22,38H,10-11,13,16H2,1-3H3,(H2,30,36)(H,32,34)(H,33,37).

What are the key properties of 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide?

4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide has a molecular weight of 512.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-(2-amino-2-oxoethyl)-4-methylphenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 67990725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).