[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C22H14F3N5O5S — CID 171546860

IUPAC[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1Nc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C#N)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C22H14F3N5O5S/c1-34-17-10-6-5-9-16(17)28-21-27-12-15-18(35-36(32,33)22(23,24)25)14(11-26)20(31)30(19(15)29-21)13-7-3-2-4-8-13/h2-10,12H,1H3,(H,27,28,29)
InChIKeyLUABPCPAEJGJGA-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.63
Rot. Bonds6

About [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 171546860) has the molecular formula C22H14F3N5O5S and a molecular weight of 517.45 g/mol. Its IUPAC name is [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID171546860
Molecular FormulaC22H14F3N5O5S
Molecular Weight517.45 g/mol
Exact Mass517.07
IUPAC Name[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1Nc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C#N)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C22H14F3N5O5S/c1-34-17-10-6-5-9-16(17)28-21-27-12-15-18(35-36(32,33)22(23,24)25)14(11-26)20(31)30(19(15)29-21)13-7-3-2-4-8-13/h2-10,12H,1H3,(H,27,28,29)
InChIKeyLUABPCPAEJGJGA-UHFFFAOYSA-N
XLogP3.63
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate 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

2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 171547483
8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 171547514
5-ethenyl-2-(2-methoxyanilino)-8-(4-methoxyphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547303
N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
CID 171546685
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546757
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
CID 171547105
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
CID 171546711
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 171547473
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
CID 141020632
4-[3-(dimethylamino)propylamino]-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonitrile
CID 162752614

Frequently Asked Questions

What is the IUPAC name of [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 171546860) is [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is COc1ccccc1Nc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C#N)c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is LUABPCPAEJGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O5S/c1-34-17-10-6-5-9-16(17)28-21-27-12-15-18(35-36(32,33)22(23,24)25)14(11-26)20(31)30(19(15)29-21)13-7-3-2-4-8-13/h2-10,12H,1H3,(H,27,28,29).
What are the key properties of [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 517.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171546860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).