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

C29H34F3N5O4 — CID 139969360

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

[8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969360) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969360
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C29H34F3N5O4/c1-18-17-23(39)37(22-6-2-3-7-22)25-24(18)26(41-27(40)29(30,31)32)35-28(34-25)33-20-8-10-21(11-9-20)36-14-12-19(13-15-36)5-4-16-38/h8-11,17,19,22,38H,2-7,12-16H2,1H3,(H,33,34,35)
• InChIKey: ROSKBLGIEPFDBU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.42
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-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969360) is [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

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

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

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

The InChIKey is ROSKBLGIEPFDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-18-17-23(39)37(22-6-2-3-7-22)25-24(18)26(41-27(40)29(30,31)32)35-28(34-25)33-20-8-10-21(11-9-20)36-14-12-19(13-15-36)5-4-16-38/h8-11,17,19,22,38H,2-7,12-16H2,1H3,(H,33,34,35).

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

[8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 573.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).