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

C33H42F3N7O3 — CID 139969375

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

[8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969375) has the molecular formula C33H42F3N7O3 and a molecular weight of 641.74 g/mol. Its IUPAC name is [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969375
• Molecular Formula: C33H42F3N7O3
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.33
• IUPAC Name: [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCNCC5)CC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C33H42F3N7O3/c1-22-21-27(44)43(26-6-2-3-7-26)29-28(22)30(46-31(45)33(34,35)36)40-32(39-29)38-24-8-10-25(11-9-24)42-17-12-23(13-18-42)5-4-16-41-19-14-37-15-20-41/h8-11,21,23,26,37H,2-7,12-20H2,1H3,(H,38,39,40)
• InChIKey: ZUQPVSOSIANBJI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969375) is [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]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-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCN5CCNCC5)CC4)cc3)nc(OC(=O)C(F)(F)F)c12.

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

The InChIKey is ZUQPVSOSIANBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O3/c1-22-21-27(44)43(26-6-2-3-7-26)29-28(22)30(46-31(45)33(34,35)36)40-32(39-29)38-24-8-10-25(11-9-24)42-17-12-23(13-18-42)5-4-16-41-19-14-37-15-20-41/h8-11,21,23,26,37H,2-7,12-20H2,1H3,(H,38,39,40).

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

[8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 641.74 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-5-methyl-7-oxo-2-[4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).