8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

C20H18N6O5S2 — CID 164925614

IUPAC8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc3)c2n1
InChIInChI=1S/C20H18N6O5S2/c1-32(28,29)20-21-10-15-6-9-17(27)25(19(15)23-20)11-13-2-7-16(8-3-13)33(30,31)26-12-22-18(24-26)14-4-5-14/h2-3,6-10,12,14H,4-5,11H2,1H3
InChIKeyQXYAWBPBKCYGEF-UHFFFAOYSA-N
MW486.54 g/mol
LogP0.95
Rot. Bonds6

About 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925614) has the molecular formula C20H18N6O5S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
PubChem CID164925614
Molecular FormulaC20H18N6O5S2
Molecular Weight486.54 g/mol
Exact Mass486.08
IUPAC Name8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc3)c2n1
InChIInChI=1S/C20H18N6O5S2/c1-32(28,29)20-21-10-15-6-9-17(27)25(19(15)23-20)11-13-2-7-16(8-3-13)33(30,31)26-12-22-18(24-26)14-4-5-14/h2-3,6-10,12,14H,4-5,11H2,1H3
InChIKeyQXYAWBPBKCYGEF-UHFFFAOYSA-N
XLogP0.95
TPSA146.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (CID 164925614) is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2ccc(=O)n(Cc3ccc(S(=O)(=O)n4cnc(C5CC5)n4)cc3)c2n1.
What is the InChIKey of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QXYAWBPBKCYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5S2/c1-32(28,29)20-21-10-15-6-9-17(27)25(19(15)23-20)11-13-2-7-16(8-3-13)33(30,31)26-12-22-18(24-26)14-4-5-14/h2-3,6-10,12,14H,4-5,11H2,1H3.
What are the key properties of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 486.54 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).