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

C28H31F3N6O4 — CID 139969372

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

[8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969372) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is [8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-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-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969372
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: [8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)N1CCN(c2ccc(Nc3nc(OC(=O)C(F)(F)F)c4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
• InChI: InChI=1S/C28H31F3N6O4/c1-3-21(38)36-14-12-35(13-15-36)19-10-8-18(9-11-19)32-27-33-24-23(25(34-27)41-26(40)28(29,30)31)17(2)16-22(39)37(24)20-6-4-5-7-20/h8-11,16,20H,3-7,12-15H2,1-2H3,(H,32,33,34)
• InChIKey: AKJSDKKVZKUUSW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-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-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969372) is [8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-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-propanoylpiperazin-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-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is CCC(=O)N1CCN(c2ccc(Nc3nc(OC(=O)C(F)(F)F)c4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1.

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

The InChIKey is AKJSDKKVZKUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-3-21(38)36-14-12-35(13-15-36)19-10-8-18(9-11-19)32-27-33-24-23(25(34-27)41-26(40)28(29,30)31)17(2)16-22(39)37(24)20-6-4-5-7-20/h8-11,16,20H,3-7,12-15H2,1-2H3,(H,32,33,34).

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

[8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 572.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-5-methyl-7-oxo-2-[4-(4-propanoylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).