[8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

C26H28F4N6O3 — CID 139969370

About [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

[8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969370) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969370
• Molecular Formula: C26H28F4N6O3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C26H28F4N6O3/c1-15-19-21(36(23(37)20(15)27)18-5-3-4-6-18)32-25(33-22(19)39-24(38)26(28,29)30)31-16-7-9-17(10-8-16)35-13-11-34(2)12-14-35/h7-10,18H,3-6,11-14H2,1-2H3,(H,31,32,33)
• InChIKey: YYJKXOBYSOXZHH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	4.32
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 [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969370) is [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is YYJKXOBYSOXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3/c1-15-19-21(36(23(37)20(15)27)18-5-3-4-6-18)32-25(33-22(19)39-24(38)26(28,29)30)31-16-7-9-17(10-8-16)35-13-11-34(2)12-14-35/h7-10,18H,3-6,11-14H2,1-2H3,(H,31,32,33).

What are the key properties of [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

[8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 548.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).