1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

C27H27F2N7O2 — CID 67477945

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67477945) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67477945
• Molecular Formula: C27H27F2N7O2
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN1CCCC(Nc2cnc3ccc(CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1
• InChI: InChI=1S/C27H27F2N7O2/c1-35-8-2-3-19(15-35)33-25-13-31-23-7-5-17(10-24(23)34-25)11-32-26(37)20-12-30-16-36(27(20)38)14-18-4-6-21(28)22(29)9-18/h4-7,9-10,12-13,16,19H,2-3,8,11,14-15H2,1H3,(H,32,37)(H,33,34)
• InChIKey: UVJLWGDQSHHEGW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide (CID 67477945) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is CN1CCCC(Nc2cnc3ccc(CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is UVJLWGDQSHHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-35-8-2-3-19(15-35)33-25-13-31-23-7-5-17(10-24(23)34-25)11-32-26(37)20-12-30-16-36(27(20)38)14-18-4-6-21(28)22(29)9-18/h4-7,9-10,12-13,16,19H,2-3,8,11,14-15H2,1H3,(H,32,37)(H,33,34).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67477945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).