4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

C21H21F3N4O2S — CID 156737432

IUPAC4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(C2(O)CCSCC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21
InChIInChI=1S/C21H21F3N4O2S/c1-28-19-14(9-15(20(28)29)21(30)5-7-31-8-6-21)18(26-11-27-19)25-10-12-3-2-4-13(16(12)22)17(23)24/h2-4,9,11,17,30H,5-8,10H2,1H3,(H,25,26,27)
InChIKeyZJBLTUTZMTVINE-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.73
Rot. Bonds5

About 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 156737432) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID156737432
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(C2(O)CCSCC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21
InChIInChI=1S/C21H21F3N4O2S/c1-28-19-14(9-15(20(28)29)21(30)5-7-31-8-6-21)18(26-11-27-19)25-10-12-3-2-4-13(16(12)22)17(23)24/h2-4,9,11,17,30H,5-8,10H2,1H3,(H,25,26,27)
InChIKeyZJBLTUTZMTVINE-UHFFFAOYSA-N
XLogP3.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165398564
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165386592
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737378
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 156737432) is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(C2(O)CCSCC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21.
What is the InChIKey of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZJBLTUTZMTVINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-28-19-14(9-15(20(28)29)21(30)5-7-31-8-6-21)18(26-11-27-19)25-10-12-3-2-4-13(16(12)22)17(23)24/h2-4,9,11,17,30H,5-8,10H2,1H3,(H,25,26,27).
What are the key properties of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 450.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156737432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).