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

C22H19N7O2S — CID 68597882

IUPAC4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccccn3)c2C#N)ccn1
InChIInChI=1S/C22H19N7O2S/c1-25-21(31)18-10-14(5-7-27-18)13-32-22-16(12-24)19(17-4-2-3-6-26-17)15(11-23)20(29-22)28-8-9-30/h2-7,10,30H,8-9,13H2,1H3,(H,25,31)(H,28,29)
InChIKeyAYWPFTKLLZHBJC-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.34
Rot. Bonds8

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

4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68597882) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68597882
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccccn3)c2C#N)ccn1
InChIInChI=1S/C22H19N7O2S/c1-25-21(31)18-10-14(5-7-27-18)13-32-22-16(12-24)19(17-4-2-3-6-26-17)15(11-23)20(29-22)28-8-9-30/h2-7,10,30H,8-9,13H2,1H3,(H,25,31)(H,28,29)
InChIKeyAYWPFTKLLZHBJC-UHFFFAOYSA-N
XLogP2.34
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.34
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-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68597882) is 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccccn3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is AYWPFTKLLZHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-25-21(31)18-10-14(5-7-27-18)13-32-22-16(12-24)19(17-4-2-3-6-26-17)15(11-23)20(29-22)28-8-9-30/h2-7,10,30H,8-9,13H2,1H3,(H,25,31)(H,28,29).
What are the key properties of 4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 2.34, 8 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-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).