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

C29H29ClN8O — CID 57380095

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

2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 57380095) has the molecular formula C29H29ClN8O and a molecular weight of 541.06 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide
• PubChem CID: 57380095
• Molecular Formula: C29H29ClN8O
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide
• SMILES: CN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)c(Cl)c4)cnc3c(NCc3ccnn3C)n2)cc1
• InChI: InChI=1S/C29H29ClN8O/c1-36(2)21-9-4-18(5-10-21)25-17-38-26(19-6-11-23(24(30)14-19)29(39)34-20-7-8-20)16-32-28(38)27(35-25)31-15-22-12-13-33-37(22)3/h4-6,9-14,16-17,20H,7-8,15H2,1-3H3,(H,31,35)(H,34,39)
• InChIKey: LLQUNSHAAIDGAE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 57380095) is 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide is CN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)c(Cl)c4)cnc3c(NCc3ccnn3C)n2)cc1.

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

The InChIKey is LLQUNSHAAIDGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O/c1-36(2)21-9-4-18(5-10-21)25-17-38-26(19-6-11-23(24(30)14-19)29(39)34-20-7-8-20)16-32-28(38)27(35-25)31-15-22-12-13-33-37(22)3/h4-6,9-14,16-17,20H,7-8,15H2,1-3H3,(H,31,35)(H,34,39).

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

2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 541.06 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 57380095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).