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

C27H29BrN6O3S — CID 67997324

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

6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 67997324) has the molecular formula C27H29BrN6O3S and a molecular weight of 597.54 g/mol. Its IUPAC name is 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 67997324
• Molecular Formula: C27H29BrN6O3S
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.12
• IUPAC Name: 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCS(=O)(=O)C(c1ccccc1)n1c(=O)c(Br)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C27H29BrN6O3S/c1-3-38(36,37)26(19-7-5-4-6-8-19)34-24-20(17-23(28)25(34)35)18-29-27(31-24)30-21-9-11-22(12-10-21)33-15-13-32(2)14-16-33/h4-12,17-18,26H,3,13-16H2,1-2H3,(H,29,30,31)
• InChIKey: UYYPBPJLRJJZAL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 67997324) is 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCS(=O)(=O)C(c1ccccc1)n1c(=O)c(Br)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

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

The InChIKey is UYYPBPJLRJJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O3S/c1-3-38(36,37)26(19-7-5-4-6-8-19)34-24-20(17-23(28)25(34)35)18-29-27(31-24)30-21-9-11-22(12-10-21)33-15-13-32(2)14-16-33/h4-12,17-18,26H,3,13-16H2,1-2H3,(H,29,30,31).

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

6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-[ethylsulfonyl(phenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 67997324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).