2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H25FN4O3S — CID 136891272

IUPAC2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H25FN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1
InChIKeyZATVJMHFWNYZKA-GOSISDBHSA-N
MW420.51 g/mol
LogP2.20
Rot. Bonds4

About 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891272) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891272
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H25FN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1
InChIKeyZATVJMHFWNYZKA-GOSISDBHSA-N
XLogP2.20
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254567
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254583
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254706
2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418774
2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418775
2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216120
5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135959595
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796279
2-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796281
2-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796760

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891272) is 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZATVJMHFWNYZKA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).