[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate

C31H24F3N7O3 — CID 163644668

About [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate

[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate (PubChem CID 163644668) has the molecular formula C31H24F3N7O3 and a molecular weight of 599.57 g/mol. Its IUPAC name is [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate.

Molecular Properties

• Compound Name: [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate
• PubChem CID: 163644668
• Molecular Formula: C31H24F3N7O3
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.19
• IUPAC Name: [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate
• SMILES: Cc1cc(F)ccc1-c1nc(NCCNO/C(COc2ccccc2)=N/C#N)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C31H24F3N7O3/c1-19-16-20(32)10-11-22(19)28-23-12-13-27(42)41(29-24(33)8-5-9-25(29)34)30(23)40-31(39-28)36-14-15-38-44-26(37-18-35)17-43-21-6-3-2-4-7-21/h2-13,16,38H,14-15,17H2,1H3,(H,36,39,40)/b37-26+
• InChIKey: IHFWIPKSXNOKDJ-AVLPFNLUSA-N
• XLogP: 5.07
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate?

The IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate (CID 163644668) is [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate.

What is the SMILES notation for [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate?

The canonical SMILES for [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate is Cc1cc(F)ccc1-c1nc(NCCNO/C(COc2ccccc2)=N/C#N)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate?

The InChIKey is IHFWIPKSXNOKDJ-AVLPFNLUSA-N. The full InChI is InChI=1S/C31H24F3N7O3/c1-19-16-20(32)10-11-22(19)28-23-12-13-27(42)41(29-24(33)8-5-9-25(29)34)30(23)40-31(39-28)36-14-15-38-44-26(37-18-35)17-43-21-6-3-2-4-7-21/h2-13,16,38H,14-15,17H2,1H3,(H,36,39,40)/b37-26+.

What are the key properties of [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate?

[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate has a molecular weight of 599.57 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethylamino] N-cyano-2-phenoxyethanimidate is sourced from PubChem (CID 163644668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).