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

C25H26ClF3N6O3 — CID 139969371

IUPAC[2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H26ClF3N6O3/c1-14-12-19(36)35(16-4-2-3-5-16)21-20(14)22(38-23(37)25(27,28)29)33-24(32-21)31-15-6-7-18(17(26)13-15)34-10-8-30-9-11-34/h6-7,12-13,16,30H,2-5,8-11H2,1H3,(H,31,32,33)
InChIKeyAWOFOBFDRAJSGV-UHFFFAOYSA-N
MW550.97 g/mol
LogP4.49
Rot. Bonds5

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

[2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969371) has the molecular formula C25H26ClF3N6O3 and a molecular weight of 550.97 g/mol. Its IUPAC name is [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID139969371
Molecular FormulaC25H26ClF3N6O3
Molecular Weight550.97 g/mol
Exact Mass550.17
IUPAC Name[2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H26ClF3N6O3/c1-14-12-19(36)35(16-4-2-3-5-16)21-20(14)22(38-23(37)25(27,28)29)33-24(32-21)31-15-6-7-18(17(26)13-15)34-10-8-30-9-11-34/h6-7,12-13,16,30H,2-5,8-11H2,1H3,(H,31,32,33)
InChIKeyAWOFOBFDRAJSGV-UHFFFAOYSA-N
XLogP4.49
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[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
[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
[5-Methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969356
[8-Cyclopentyl-7-oxo-2-(4-piperazin-1-ylanilino)-5-propylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969359
[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
[8-Cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969363
[6-Bromo-8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969365
[8-Cyclopentyl-6-fluoro-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969366
[8-Cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969367
[8-Cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969369
[8-Cyclopentyl-6-fluoro-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 139969370
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969371) is [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc(OC(=O)C(F)(F)F)c12.
What is the InChIKey of [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is AWOFOBFDRAJSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3/c1-14-12-19(36)35(16-4-2-3-5-16)21-20(14)22(38-23(37)25(27,28)29)33-24(32-21)31-15-6-7-18(17(26)13-15)34-10-8-30-9-11-34/h6-7,12-13,16,30H,2-5,8-11H2,1H3,(H,31,32,33).
What are the key properties of [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
[2-(3-chloro-4-piperazin-1-ylanilino)-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 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-piperazin-1-ylanilino)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).