2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide

C30H31ClN6O2 — CID 90256484

About 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide

2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide (PubChem CID 90256484) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide
• PubChem CID: 90256484
• Molecular Formula: C30H31ClN6O2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide
• SMILES: CC(C)CNc1nc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
• InChI: InChI=1S/C30H31ClN6O2/c1-17(2)14-32-27-28-33-15-26(18-3-5-19(6-4-18)29(38)34-21-8-9-21)37(28)16-25(36-27)20-7-12-23(24(31)13-20)30(39)35-22-10-11-22/h3-7,12-13,15-17,21-22H,8-11,14H2,1-2H3,(H,32,36)(H,34,38)(H,35,39)
• InChIKey: UQCJBQNRVBDVNZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide (CID 90256484) is 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide is CC(C)CNc1nc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12.

What is the InChIKey of 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide?

The InChIKey is UQCJBQNRVBDVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-17(2)14-32-27-28-33-15-26(18-3-5-19(6-4-18)29(38)34-21-8-9-21)37(28)16-25(36-27)20-7-12-23(24(31)13-20)30(39)35-22-10-11-22/h3-7,12-13,15-17,21-22H,8-11,14H2,1-2H3,(H,32,36)(H,34,38)(H,35,39).

What are the key properties of 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide?

2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide has a molecular weight of 543.07 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide is sourced from PubChem (CID 90256484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).