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

C22H29FN4O3S — CID 136796279

IUPAC2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CN(C(C)C)CC2
InChIInChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-18-17(13-26)22(28)25-21(24-18)19-6-4-5-10-27(19)31(29,30)20-8-7-16(23)12-15(20)3/h7-8,12,14,19H,4-6,9-11,13H2,1-3H3,(H,24,25,28)
InChIKeyQJXPFKSXBCESKQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.90
Rot. Bonds4

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

2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796279) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796279
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CN(C(C)C)CC2
InChIInChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-18-17(13-26)22(28)25-21(24-18)19-6-4-5-10-27(19)31(29,30)20-8-7-16(23)12-15(20)3/h7-8,12,14,19H,4-6,9-11,13H2,1-3H3,(H,24,25,28)
InChIKeyQJXPFKSXBCESKQ-UHFFFAOYSA-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

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Related Compounds

8-fluoro-2-((4-fluoro-2-methylphenyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632612
6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 99935821
5-ethyl-4-methyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
CID 135719657
4,5-dimethyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-1H-pyrimidin-6-one
CID 136761460
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[1-(4-fluoro-2-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-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1c1nc2c(c(=O)[nH]1)CN(C(C)C)CC2.
What is the InChIKey of 2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QJXPFKSXBCESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-14(2)26-11-9-18-17(13-26)22(28)25-21(24-18)19-6-4-5-10-27(19)31(29,30)20-8-7-16(23)12-15(20)3/h7-8,12,14,19H,4-6,9-11,13H2,1-3H3,(H,24,25,28).
What are the key properties of 2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-(4-fluoro-2-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-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).