3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

C19H21FN4O6S — CID 58191935

IUPAC3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(CS(C)(=O)=O)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIInChI=1S/C19H21FN4O6S/c1-23-16(27)6-15(17-18(23)21-10-24(19(17)28)7-12(26)8-25)22-14-4-3-11(5-13(14)20)9-31(2,29)30/h3-6,10,12,22,25-26H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyXUTFHNOJNUJMOD-GFCCVEGCSA-N
MW452.46 g/mol
LogP-0.12
Rot. Bonds7

About 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 58191935) has the molecular formula C19H21FN4O6S and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID58191935
Molecular FormulaC19H21FN4O6S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(=O)cc(Nc2ccc(CS(C)(=O)=O)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIInChI=1S/C19H21FN4O6S/c1-23-16(27)6-15(17-18(23)21-10-24(19(17)28)7-12(26)8-25)22-14-4-3-11(5-13(14)20)9-31(2,29)30/h3-6,10,12,22,25-26H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyXUTFHNOJNUJMOD-GFCCVEGCSA-N
XLogP-0.12
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(4-bromo-2-chloroanilino)-3-[(2S)-2,3-dihydroxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967139
5-(2-chloro-4-iodoanilino)-3-(2,3-dihydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 67065976
N-[4-[[3-(2,3-dihydroxypropyl)-6-fluoro-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-3-fluorophenyl]methanesulfonamide
CID 67065922
methyl 2-[5-(2-fluoro-4-methylanilino)-8-methyl-4,7-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate
CID 143711375
ethane;5-(2-fluoro-4-methylanilino)-3,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711337
6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967881
6-fluoro-5-(2-fluoro-4-iodoanilino)-3-[(2R)-3-hydroxy-2-methoxypropyl]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 144762838
3-(2-aminoethoxy)-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24966788
3-(2,3-dihydroxypropyl)-5-(2-fluoro-4-methylanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one
CID 143711364
2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
CID 163456255
5-(4-amino-2-fluoroanilino)-8-methyl-3H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135741654
2-fluoro-5-(2-fluoro-4-methylanilino)-3,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711329

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione (CID 58191935) is 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(=O)cc(Nc2ccc(CS(C)(=O)=O)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21.
What is the InChIKey of 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XUTFHNOJNUJMOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21FN4O6S/c1-23-16(27)6-15(17-18(23)21-10-24(19(17)28)7-12(26)8-25)22-14-4-3-11(5-13(14)20)9-31(2,29)30/h3-6,10,12,22,25-26H,7-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione?
3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 452.46 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dihydroxypropyl]-5-[2-fluoro-4-(methylsulfonylmethyl)anilino]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58191935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).