[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C17H19F3N4O5S2 — CID 171547235

IUPAC[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCCC(=O)N1CCC[C@@H](n2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3cnc(SC)nc32)C1
InChIInChI=1S/C17H19F3N4O5S2/c1-3-13(25)23-6-4-5-10(9-23)24-14(26)7-12(29-31(27,28)17(18,19)20)11-8-21-16(30-2)22-15(11)24/h7-8,10H,3-6,9H2,1-2H3/t10-/m1/s1
InChIKeyKAVZSOXDCNGUSP-SNVBAGLBSA-N
MW480.49 g/mol
LogP2.32
Rot. Bonds5

About [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 171547235) has the molecular formula C17H19F3N4O5S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID171547235
Molecular FormulaC17H19F3N4O5S2
Molecular Weight480.49 g/mol
Exact Mass480.07
IUPAC Name[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCCC(=O)N1CCC[C@@H](n2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3cnc(SC)nc32)C1
InChIInChI=1S/C17H19F3N4O5S2/c1-3-13(25)23-6-4-5-10(9-23)24-14(26)7-12(29-31(27,28)17(18,19)20)11-8-21-16(30-2)22-15(11)24/h7-8,10H,3-6,9H2,1-2H3/t10-/m1/s1
InChIKeyKAVZSOXDCNGUSP-SNVBAGLBSA-N
XLogP2.32
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
CID 171546442
4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
CID 157142817
5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 155528259
(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177
tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 155219799
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 137436898
6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 175012884
6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 175337966
6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 137437405
1-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 71793037
tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 171547235) is [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is CCC(=O)N1CCC[C@@H](n2c(=O)cc(OS(=O)(=O)C(F)(F)F)c3cnc(SC)nc32)C1.
What is the InChIKey of [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is KAVZSOXDCNGUSP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F3N4O5S2/c1-3-13(25)23-6-4-5-10(9-23)24-14(26)7-12(29-31(27,28)17(18,19)20)11-8-21-16(30-2)22-15(11)24/h7-8,10H,3-6,9H2,1-2H3/t10-/m1/s1.
What are the key properties of [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 480.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).