2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C22H22N4O4S — CID 136850813

IUPAC2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1
InChIInChI=1S/C22H22N4O4S/c1-31(29,30)18-6-4-15(5-7-18)11-21(28)26-10-8-17(14-26)22-24-19(12-20(27)25-22)16-3-2-9-23-13-16/h2-7,9,12-13,17H,8,10-11,14H2,1H3,(H,24,25,27)/t17-/m1/s1
InChIKeyLSLWKEZJTPEJMC-QGZVFWFLSA-N
MW438.51 g/mol
LogP1.79
Rot. Bonds5

About 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136850813) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136850813
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1
InChIInChI=1S/C22H22N4O4S/c1-31(29,30)18-6-4-15(5-7-18)11-21(28)26-10-8-17(14-26)22-24-19(12-20(27)25-22)16-3-2-9-23-13-16/h2-7,9,12-13,17H,8,10-11,14H2,1H3,(H,24,25,27)/t17-/m1/s1
InChIKeyLSLWKEZJTPEJMC-QGZVFWFLSA-N
XLogP1.79
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136850811
2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
2-[(3S)-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763573
2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850440
2-[(3S)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136764031
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681608
4-(2-methoxy-3-pyridinyl)-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136860843
2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673800
2-[(3S)-1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763974
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136869698
2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681404

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136850813) is 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is CS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is LSLWKEZJTPEJMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-31(29,30)18-6-4-15(5-7-18)11-21(28)26-10-8-17(14-26)22-24-19(12-20(27)25-22)16-3-2-9-23-13-16/h2-7,9,12-13,17H,8,10-11,14H2,1H3,(H,24,25,27)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 438.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).