2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide

C28H28ClN7O — CID 91360212

About 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide

2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide (PubChem CID 91360212) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide
• PubChem CID: 91360212
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide
• SMILES: CCc1cc2c(cc1C)nc(NCc1ccn(C)n1)c1ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)n12
• InChI: InChI=1S/C28H28ClN7O/c1-4-17-13-24-23(11-16(17)2)33-26(30-14-20-9-10-35(3)34-20)27-31-15-25(36(24)27)18-5-8-21(22(29)12-18)28(37)32-19-6-7-19/h5,8-13,15,19H,4,6-7,14H2,1-3H3,(H,30,33)(H,32,37)
• InChIKey: PUUODACUNRXOTG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 89.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide (CID 91360212) is 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide is CCc1cc2c(cc1C)nc(NCc1ccn(C)n1)c1ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)n12.

What is the InChIKey of 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The InChIKey is PUUODACUNRXOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c1-4-17-13-24-23(11-16(17)2)33-26(30-14-20-9-10-35(3)34-20)27-31-15-25(36(24)27)18-5-8-21(22(29)12-18)28(37)32-19-6-7-19/h5,8-13,15,19H,4,6-7,14H2,1-3H3,(H,30,33)(H,32,37).

What are the key properties of 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide has a molecular weight of 514.03 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide is sourced from PubChem (CID 91360212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).