1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C28H27F2N7O2 — CID 67476171

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476171) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476171
• Molecular Formula: C28H27F2N7O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(C)CCN(C)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1
• InChI: InChI=1S/C28H27F2N7O2/c1-35(2)11-12-36(3)26-16-33-24-9-7-19(14-25(24)34-26)5-4-10-32-27(38)21-15-31-18-37(28(21)39)17-20-6-8-22(29)23(30)13-20/h6-9,13-16,18H,10-12,17H2,1-3H3,(H,32,38)
• InChIKey: CIHLWOLMYSQGMF-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476171) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCN(C)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is CIHLWOLMYSQGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-35(2)11-12-36(3)26-16-33-24-9-7-19(14-25(24)34-26)5-4-10-32-27(38)21-15-31-18-37(28(21)39)17-20-6-8-22(29)23(30)13-20/h6-9,13-16,18H,10-12,17H2,1-3H3,(H,32,38).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 531.57 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).