3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide

C37H47N7O2 — CID 118618101

About 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide

3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide (PubChem CID 118618101) has the molecular formula C37H47N7O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide
• PubChem CID: 118618101
• Molecular Formula: C37H47N7O2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.38
• IUPAC Name: 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide
• SMILES: CC1C(=O)N(C)c2cnc(Nc3cccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c3)cc2N1Cc1ccccc1
• InChI: InChI=1S/C37H47N7O2/c1-26-37(46)41(2)34-23-38-35(22-33(34)44(26)25-27-7-4-3-5-8-27)39-31-10-6-9-29(21-31)36(45)40-30-13-15-32(16-14-30)43-19-17-42(18-20-43)24-28-11-12-28/h3-10,21-23,26,28,30,32H,11-20,24-25H2,1-2H3,(H,38,39)(H,40,45)
• InChIKey: WDSPJBSWKXJIHG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide?

The IUPAC name of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide (CID 118618101) is 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide.

What is the SMILES notation for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide?

The canonical SMILES for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide is CC1C(=O)N(C)c2cnc(Nc3cccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c3)cc2N1Cc1ccccc1.

What is the InChIKey of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide?

The InChIKey is WDSPJBSWKXJIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O2/c1-26-37(46)41(2)34-23-38-35(22-33(34)44(26)25-27-7-4-3-5-8-27)39-31-10-6-9-29(21-31)36(45)40-30-13-15-32(16-14-30)43-19-17-42(18-20-43)24-28-11-12-28/h3-10,21-23,26,28,30,32H,11-20,24-25H2,1-2H3,(H,38,39)(H,40,45).

What are the key properties of 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide?

3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide has a molecular weight of 621.83 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzyl-2,4-dimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide is sourced from PubChem (CID 118618101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).