2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H29FN4O3S — CID 136850547

IUPAC2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(S(=O)(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)ccc1F
InChIInChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-19-17(13-26)22(28)25-21(24-19)20-6-4-5-10-27(20)31(29,30)16-7-8-18(23)15(3)12-16/h7-8,12,14,20H,4-6,9-11,13H2,1-3H3,(H,24,25,28)/t20-/m0/s1
InChIKeyKJBPVTALNJDOMI-FQEVSTJZSA-N
MW448.56 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850547) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136850547
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(S(=O)(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)ccc1F
InChIInChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-19-17(13-26)22(28)25-21(24-19)20-6-4-5-10-27(20)31(29,30)16-7-8-18(23)15(3)12-16/h7-8,12,14,20H,4-6,9-11,13H2,1-3H3,(H,24,25,28)/t20-/m0/s1
InChIKeyKJBPVTALNJDOMI-FQEVSTJZSA-N
XLogP2.90
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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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
7-Methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 43056902
9-Methyl-2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45841707
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-[(4-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135427444
2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496029
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
6-(4-Fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619571
2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
CID 135879222
5-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135959595

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850547) is 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(S(=O)(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)ccc1F.
What is the InChIKey of 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KJBPVTALNJDOMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-19-17(13-26)22(28)25-21(24-19)20-6-4-5-10-27(20)31(29,30)16-7-8-18(23)15(3)12-16/h7-8,12,14,20H,4-6,9-11,13H2,1-3H3,(H,24,25,28)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.56 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).