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

C21H25FN4O4S — CID 136850648

IUPAC2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-16(13-25)21(28)24-20(23-17)18-4-2-3-10-26(18)19(27)12-14-5-7-15(22)8-6-14/h5-8,18H,2-4,9-13H2,1H3,(H,23,24,28)/t18-/m1/s1
InChIKeyNFMNTUWDAZWTQT-GOSISDBHSA-N
MW448.52 g/mol
LogP1.52
Rot. Bonds4

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

2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850648) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136850648
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-16(13-25)21(28)24-20(23-17)18-4-2-3-10-26(18)19(27)12-14-5-7-15(22)8-6-14/h5-8,18H,2-4,9-13H2,1H3,(H,23,24,28)/t18-/m1/s1
InChIKeyNFMNTUWDAZWTQT-GOSISDBHSA-N
XLogP1.52
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253658
2-[1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253662
6-[2-(4-Fluorophenyl)acetyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135526625
6-[2-(4-Fluorophenyl)acetyl]-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619353
2-[(3-Fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137247554
N-[[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-9-yl]methyl]-N-methylmethanesulfonamide
CID 58476789
9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476854
N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123369756
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2,5-dimethyl-1H-pyrimidin-6-one
CID 136934078
2-[9-[(dimethylamino)methyl]-3-hydroxy-8-methylsulfonyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 140117142
N-[(4-fluorophenyl)methyl]-2-[3-hydroxy-8-methyl-9-[[methyl(methylsulfonyl)amino]methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-2-yl]acetamide
CID 140117193
N-[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxo-1,3-diazaspiro[5.5]undeca-1,8,10-trien-8-yl]-2-(4-fluorophenyl)acetamide
CID 143651529

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850648) is 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NFMNTUWDAZWTQT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-16(13-25)21(28)24-20(23-17)18-4-2-3-10-26(18)19(27)12-14-5-7-15(22)8-6-14/h5-8,18H,2-4,9-13H2,1H3,(H,23,24,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.52 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).