4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C24H22N6O3S — CID 68611797

IUPAC4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O3S/c1-27-23(32)20-11-15(7-8-28-20)14-34-24-19(13-26)21(16-3-5-17(33-2)6-4-16)18(12-25)22(30-24)29-9-10-31/h3-8,11,31H,9-10,14H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyFKGGVWWJVXWSTL-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.95
Rot. Bonds9

About 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68611797) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68611797
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O3S/c1-27-23(32)20-11-15(7-8-28-20)14-34-24-19(13-26)21(16-3-5-17(33-2)6-4-16)18(12-25)22(30-24)29-9-10-31/h3-8,11,31H,9-10,14H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyFKGGVWWJVXWSTL-UHFFFAOYSA-N
XLogP2.95
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68611797) is 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is FKGGVWWJVXWSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-27-23(32)20-11-15(7-8-28-20)14-34-24-19(13-26)21(16-3-5-17(33-2)6-4-16)18(12-25)22(30-24)29-9-10-31/h3-8,11,31H,9-10,14H2,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68611797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).