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

C19H23FN4O3S — CID 136796937

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCCN3Cc3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C19H23FN4O3S/c1-28(26,27)24-10-8-14-16(12-24)21-18(22-19(14)25)17-7-4-9-23(17)11-13-5-2-3-6-15(13)20/h2-3,5-6,17H,4,7-12H2,1H3,(H,21,22,25)
InChIKeyLJPYWRFLOYLFSQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.56
Rot. Bonds4

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

2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796937) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796937
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc(C3CCCN3Cc3ccccc3F)[nH]c2=O)C1
InChIInChI=1S/C19H23FN4O3S/c1-28(26,27)24-10-8-14-16(12-24)21-18(22-19(14)25)17-7-4-9-23(17)11-13-5-2-3-6-15(13)20/h2-3,5-6,17H,4,7-12H2,1H3,(H,21,22,25)
InChIKeyLJPYWRFLOYLFSQ-UHFFFAOYSA-N
XLogP1.56
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796911
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850669
2-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796229
7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796918
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891653
7-[(2-fluorophenyl)methyl]-2-[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735779
2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795751

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796937) is 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc(C3CCCN3Cc3ccccc3F)[nH]c2=O)C1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LJPYWRFLOYLFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c1-28(26,27)24-10-8-14-16(12-24)21-18(22-19(14)25)17-7-4-9-23(17)11-13-5-2-3-6-15(13)20/h2-3,5-6,17H,4,7-12H2,1H3,(H,21,22,25).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 406.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).