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

C25H26F3N5O4 — CID 139969367

IUPAC[8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H26F3N5O4/c1-15-14-19(34)33(18-4-2-3-5-18)21-20(15)22(37-23(35)25(26,27)28)31-24(30-21)29-16-6-8-17(9-7-16)32-10-12-36-13-11-32/h6-9,14,18H,2-5,10-13H2,1H3,(H,29,30,31)
InChIKeyHFKLEHIAUNBCMU-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.26
Rot. Bonds5

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

[8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969367) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID139969367
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Name[8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C25H26F3N5O4/c1-15-14-19(34)33(18-4-2-3-5-18)21-20(15)22(37-23(35)25(26,27)28)31-24(30-21)29-16-6-8-17(9-7-16)32-10-12-36-13-11-32/h6-9,14,18H,2-5,10-13H2,1H3,(H,29,30,31)
InChIKeyHFKLEHIAUNBCMU-UHFFFAOYSA-N
XLogP4.26
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propan-2-yl 4-[6-(2-fluoro-4-morpholin-4-ylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11202280
Propan-2-yl 4-[6-(2,5-difluoro-4-morpholin-4-ylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856775
Propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856867
4-[6-[2-Fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69753135
propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87864836
[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

Frequently Asked Questions

What is the IUPAC name of [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969367) is [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)nc(OC(=O)C(F)(F)F)c12.
What is the InChIKey of [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is HFKLEHIAUNBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-15-14-19(34)33(18-4-2-3-5-18)21-20(15)22(37-23(35)25(26,27)28)31-24(30-21)29-16-6-8-17(9-7-16)32-10-12-36-13-11-32/h6-9,14,18H,2-5,10-13H2,1H3,(H,29,30,31).
What are the key properties of [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
[8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 517.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).