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

C25H26ClF3N6O3 — CID 139969351

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

[2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969351) has the molecular formula C25H26ClF3N6O3 and a molecular weight of 550.97 g/mol. Its IUPAC name is [2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-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)-3-chloroanilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969351
• Molecular Formula: C25H26ClF3N6O3
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.17
• IUPAC Name: [2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-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)c(Cl)c3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C25H26ClF3N6O3/c1-13-10-19(36)35(16-4-2-3-5-16)21-20(13)22(38-23(37)25(27,28)29)33-24(32-21)31-15-6-7-18(17(26)11-15)34-9-8-14(30)12-34/h6-7,10-11,14,16H,2-5,8-9,12,30H2,1H3,(H,31,32,33)
• InChIKey: BZRQBPOHESYZDO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 115.37 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	550.97
LogP ≤ 5	4.62
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)-3-chloroanilino]-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)-3-chloroanilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969351) is [2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-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)-3-chloroanilino]-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)-3-chloroanilino]-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)c(Cl)c3)nc(OC(=O)C(F)(F)F)c12.

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

The InChIKey is BZRQBPOHESYZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3/c1-13-10-19(36)35(16-4-2-3-5-16)21-20(13)22(38-23(37)25(27,28)29)33-24(32-21)31-15-6-7-18(17(26)11-15)34-9-8-14(30)12-34/h6-7,10-11,14,16H,2-5,8-9,12,30H2,1H3,(H,31,32,33).

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

[2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 550.97 g/mol, XLogP of 4.62, 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)-3-chloroanilino]-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).