6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H23N5O4S — CID 136797172

IUPAC6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(C3CCN(C(=O)c4ccncc4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C19H23N5O4S/c1-2-29(27,28)24-10-6-16-15(12-24)18(25)22-17(21-16)14-5-9-23(11-14)19(26)13-3-7-20-8-4-13/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,21,22,25)
InChIKeyDAKNBLANJNRRAI-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.50
Rot. Bonds4

About 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136797172) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136797172
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(C3CCN(C(=O)c4ccncc4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C19H23N5O4S/c1-2-29(27,28)24-10-6-16-15(12-24)18(25)22-17(21-16)14-5-9-23(11-14)19(26)13-3-7-20-8-4-13/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,21,22,25)
InChIKeyDAKNBLANJNRRAI-UHFFFAOYSA-N
XLogP0.50
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
6-[(5-methylthiophen-3-yl)methyl]-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796028
6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892376
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892129
2-[(3S)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860745
2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892041
2-[(3R)-1-propanoylpiperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891916
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015
7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891612
6-cyclopentyl-2-[(3R)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891613

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136797172) is 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc(C3CCN(C(=O)c4ccncc4)C3)[nH]c(=O)c2C1.
What is the InChIKey of 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DAKNBLANJNRRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-2-29(27,28)24-10-6-16-15(12-24)18(25)22-17(21-16)14-5-9-23(11-14)19(26)13-3-7-20-8-4-13/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,21,22,25).
What are the key properties of 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136797172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).