[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

C23H25F3N6O3 — CID 139969356

IUPAC[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C23H25F3N6O3/c1-13(2)32-17(33)12-14(3)18-19(32)29-22(30-20(18)35-21(34)23(24,25)26)28-15-4-6-16(7-5-15)31-10-8-27-9-11-31/h4-7,12-13,27H,8-11H2,1-3H3,(H,28,29,30)
InChIKeyQBXZZHCCJGQUFI-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.30
Rot. Bonds5

About [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969356) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID139969356
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C23H25F3N6O3/c1-13(2)32-17(33)12-14(3)18-19(32)29-22(30-20(18)35-21(34)23(24,25)26)28-15-4-6-16(7-5-15)31-10-8-27-9-11-31/h4-7,12-13,27H,8-11H2,1-3H3,(H,28,29,30)
InChIKeyQBXZZHCCJGQUFI-UHFFFAOYSA-N
XLogP3.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-amino-6-ethoxy-5-[(E)-prop-1-enyl]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 68110979
4-[(1-Acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
CID 122520829
[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
[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

Frequently Asked Questions

What is the IUPAC name of [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)nc(OC(=O)C(F)(F)F)c12.
What is the InChIKey of [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is QBXZZHCCJGQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-13(2)32-17(33)12-14(3)18-19(32)29-22(30-20(18)35-21(34)23(24,25)26)28-15-4-6-16(7-5-15)31-10-8-27-9-11-31/h4-7,12-13,27H,8-11H2,1-3H3,(H,28,29,30).
What are the key properties of [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?
[5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 490.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).