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

C27H31F3N6O3 — CID 139969359

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

[8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969359) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969359
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CCCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C27H31F3N6O3/c1-2-5-17-16-21(37)36(20-6-3-4-7-20)23-22(17)24(39-25(38)27(28,29)30)34-26(33-23)32-18-8-10-19(11-9-18)35-14-12-31-13-15-35/h8-11,16,20,31H,2-7,12-15H2,1H3,(H,32,33,34)
• InChIKey: LBJJRJAJOFCFNO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.48
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-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969359) is [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is CCCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12.

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

The InChIKey is LBJJRJAJOFCFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-2-5-17-16-21(37)36(20-6-3-4-7-20)23-22(17)24(39-25(38)27(28,29)30)34-26(33-23)32-18-8-10-19(11-9-18)35-14-12-31-13-15-35/h8-11,16,20,31H,2-7,12-15H2,1H3,(H,32,33,34).

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

[8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 544.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).