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

C25H27F3N6O3 — CID 139969354

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

[2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969354) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969354
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C25H27F3N6O3/c1-14-12-19(35)34(18-4-2-3-5-18)21-20(14)22(37-23(36)25(26,27)28)32-24(31-21)30-16-6-8-17(9-7-16)33-11-10-15(29)13-33/h6-9,12,15,18H,2-5,10-11,13,29H2,1H3,(H,30,31,32)
• InChIKey: DCYSTVBKYYUBEF-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 115.37 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	3.96
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 [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969354) is [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)nc(OC(=O)C(F)(F)F)c12.

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

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

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

[2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 516.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-aminopyrrolidin-1-yl)anilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).