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

C21H25FN4O4S — CID 136850650

IUPAC2-[(2R)-1-[2-(2-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)Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-15(13-25)21(28)24-20(23-17)18-8-4-5-10-26(18)19(27)12-14-6-2-3-7-16(14)22/h2-3,6-7,18H,4-5,8-13H2,1H3,(H,23,24,28)/t18-/m1/s1
InChIKeyQHKJSMGVKOITPD-GOSISDBHSA-N
MW448.52 g/mol
LogP1.52
Rot. Bonds4

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

2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850650) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(2-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-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136850650
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name2-[(2R)-1-[2-(2-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)Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-15(13-25)21(28)24-20(23-17)18-8-4-5-10-26(18)19(27)12-14-6-2-3-7-16(14)22/h2-3,6-7,18H,4-5,8-13H2,1H3,(H,23,24,28)/t18-/m1/s1
InChIKeyQHKJSMGVKOITPD-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-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763194
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
2-[(2R)-1-(2-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763325
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796911
6-methylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796401
2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850448
2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136861069
2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681884
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796937
7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796918

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(2-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-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850650) is 2-[(2R)-1-[2-(2-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-(2-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-(2-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)Cc3ccccc3F)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QHKJSMGVKOITPD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-31(29,30)25-11-9-17-15(13-25)21(28)24-20(23-17)18-8-4-5-10-26(18)19(27)12-14-6-2-3-7-16(14)22/h2-3,6-7,18H,4-5,8-13H2,1H3,(H,23,24,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2R)-1-[2-(2-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-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).