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

C25H26BrF3N6O3 — CID 139969365

About [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

[6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969365) has the molecular formula C25H26BrF3N6O3 and a molecular weight of 595.42 g/mol. Its IUPAC name is [6-bromo-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: [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969365
• Molecular Formula: C25H26BrF3N6O3
• Molecular Weight: 595.42 g/mol
• Exact Mass: 594.12
• IUPAC Name: [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C25H26BrF3N6O3/c1-14-18-20(35(22(36)19(14)26)17-4-2-3-5-17)32-24(33-21(18)38-23(37)25(27,28)29)31-15-6-8-16(9-7-15)34-12-10-30-11-13-34/h6-9,17,30H,2-5,10-13H2,1H3,(H,31,32,33)
• InChIKey: HZOLXDUSTOPBLU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.42
LogP ≤ 5	4.60
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 [6-bromo-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 [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969365) is [6-bromo-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 [6-bromo-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 [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [6-bromo-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 HZOLXDUSTOPBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF3N6O3/c1-14-18-20(35(22(36)19(14)26)17-4-2-3-5-17)32-24(33-21(18)38-23(37)25(27,28)29)31-15-6-8-16(9-7-15)34-12-10-30-11-13-34/h6-9,17,30H,2-5,10-13H2,1H3,(H,31,32,33).

What are the key properties of [6-bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

[6-bromo-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 595.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-bromo-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 139969365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).