5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile

C15H16N4O2S — CID 71027837

IUPAC5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile
SMILESCC(O)CSc1nc(N)c(N)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C15H16N4O2S/c1-8(20)7-22-15-11(6-16)12(13(17)14(18)19-15)9-3-2-4-10(21)5-9/h2-5,8,20-21H,7,17H2,1H3,(H2,18,19)
InChIKeyJCRIQGWSBYQSQU-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.96
Rot. Bonds4

About 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile

5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile (PubChem CID 71027837) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile
PubChem CID71027837
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile
SMILESCC(O)CSc1nc(N)c(N)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C15H16N4O2S/c1-8(20)7-22-15-11(6-16)12(13(17)14(18)19-15)9-3-2-4-10(21)5-9/h2-5,8,20-21H,7,17H2,1H3,(H2,18,19)
InChIKeyJCRIQGWSBYQSQU-UHFFFAOYSA-N
XLogP1.96
TPSA129.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile (CID 71027837) is 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile is CC(O)CSc1nc(N)c(N)c(-c2cccc(O)c2)c1C#N.
What is the InChIKey of 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is JCRIQGWSBYQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-8(20)7-22-15-11(6-16)12(13(17)14(18)19-15)9-3-2-4-10(21)5-9/h2-5,8,20-21H,7,17H2,1H3,(H2,18,19).
What are the key properties of 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile?
5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 316.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71027837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).