[8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

C25H27F3N6O3 — CID 139969369

About [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

[8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969369) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969369
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C25H27F3N6O3/c1-15-14-19(35)34(18-4-2-3-5-18)21-20(15)22(37-23(36)25(26,27)28)32-24(31-21)30-16-6-8-17(9-7-16)33-12-10-29-11-13-33/h6-9,14,18,29H,2-5,10-13H2,1H3,(H,30,31,32)
• InChIKey: SRQLAMODNYXPND-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969369) is [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is SRQLAMODNYXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-15-14-19(35)34(18-4-2-3-5-18)21-20(15)22(37-23(36)25(26,27)28)32-24(31-21)30-16-6-8-17(9-7-16)33-12-10-29-11-13-33/h6-9,14,18,29H,2-5,10-13H2,1H3,(H,30,31,32).

What are the key properties of [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

[8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 516.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).