8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C25H24BrFN6O — CID 66760734

About 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 66760734) has the molecular formula C25H24BrFN6O and a molecular weight of 523.41 g/mol. Its IUPAC name is 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 66760734
• Molecular Formula: C25H24BrFN6O
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.12
• IUPAC Name: 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5Br)c4n3)cc2)CC1
• InChI: InChI=1S/C25H24BrFN6O/c1-31-11-13-32(14-12-31)19-8-6-18(7-9-19)29-25-28-15-17-5-10-23(34)33(24(17)30-25)16-20-21(26)3-2-4-22(20)27/h2-10,15H,11-14,16H2,1H3,(H,28,29,30)
• InChIKey: MCAPEFUWBWWNNR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 66760734) is 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5Br)c4n3)cc2)CC1.

What is the InChIKey of 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MCAPEFUWBWWNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O/c1-31-11-13-32(14-12-31)19-8-6-18(7-9-19)29-25-28-15-17-5-10-23(34)33(24(17)30-25)16-20-21(26)3-2-4-22(20)27/h2-10,15H,11-14,16H2,1H3,(H,28,29,30).

What are the key properties of 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 66760734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).