8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C19H24N6O4S2 — CID 164925555

IUPAC8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(C3CC3)n2)c1=O
InChIInChI=1S/C19H24N6O4S2/c1-3-29-11-15-9-14-10-20-19(30-2)22-17(14)24(18(15)26)7-4-8-31(27,28)25-12-21-16(23-25)13-5-6-13/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyAZNKATOBLAQXIZ-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.79
Rot. Bonds10

About 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925555) has the molecular formula C19H24N6O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID164925555
Molecular FormulaC19H24N6O4S2
Molecular Weight464.57 g/mol
Exact Mass464.13
IUPAC Name8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(C3CC3)n2)c1=O
InChIInChI=1S/C19H24N6O4S2/c1-3-29-11-15-9-14-10-20-19(30-2)22-17(14)24(18(15)26)7-4-8-31(27,28)25-12-21-16(23-25)13-5-6-13/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyAZNKATOBLAQXIZ-UHFFFAOYSA-N
XLogP1.79
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 164925555) is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(C3CC3)n2)c1=O.
What is the InChIKey of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AZNKATOBLAQXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S2/c1-3-29-11-15-9-14-10-20-19(30-2)22-17(14)24(18(15)26)7-4-8-31(27,28)25-12-21-16(23-25)13-5-6-13/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 464.57 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).