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

C21H27FN4O3S — CID 136796281

IUPAC2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)N1CCc2nc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H27FN4O3S/c1-14(2)25-12-10-18-17(13-25)21(27)24-20(23-18)19-5-3-4-11-26(19)30(28,29)16-8-6-15(22)7-9-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,23,24,27)
InChIKeyBLEVLBKHQRNMQF-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.59
Rot. Bonds4

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

2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796281) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796281
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)N1CCc2nc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H27FN4O3S/c1-14(2)25-12-10-18-17(13-25)21(27)24-20(23-18)19-5-3-4-11-26(19)30(28,29)16-8-6-15(22)7-9-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,23,24,27)
InChIKeyBLEVLBKHQRNMQF-UHFFFAOYSA-N
XLogP2.59
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136673299
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107263
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254583
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254584
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254707
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254567

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)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-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796281) is 2-[1-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)N1CCc2nc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BLEVLBKHQRNMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-14(2)25-12-10-18-17(13-25)21(27)24-20(23-18)19-5-3-4-11-26(19)30(28,29)16-8-6-15(22)7-9-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 434.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).