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

C20H25ClN4O3S — CID 136891270

IUPAC2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H25ClN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1
InChIKeyKNMBFSVFPNUKTE-GOSISDBHSA-N
MW436.97 g/mol
LogP2.72
Rot. Bonds4

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

2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891270) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891270
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H25ClN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1
InChIKeyKNMBFSVFPNUKTE-GOSISDBHSA-N
XLogP2.72
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860929
2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891275
2-[1-(4-methylbenzoyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796458
2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090401
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 110104553
2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735109
2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891253
2-[(2R)-1-(5-fluoro-1-methylindole-2-carbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891262
2-[(2R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136861029
2-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891278
2-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891277
2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796937

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891270) is 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KNMBFSVFPNUKTE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-13(2)24-11-9-16-17(12-24)22-19(23-20(16)26)18-4-3-10-25(18)29(27,28)15-7-5-14(21)6-8-15/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,22,23,26)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 436.97 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).