4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C24H22N6O2S — CID 66631260

IUPAC4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
InChIKeyCUTIHBIGUWEKQJ-UHFFFAOYSA-N
MW458.55 g/mol
LogP2.97
Rot. Bonds8

About 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 66631260) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID66631260
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32)
InChIKeyCUTIHBIGUWEKQJ-UHFFFAOYSA-N
XLogP2.97
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 66631260) is 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CUTIHBIGUWEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-27-23(32)20-12-16(8-9-28-20)15-33-24-19(14-26)21(17-6-4-3-5-7-17)18(13-25)22(29-24)30(2)10-11-31/h3-9,12,31H,10-11,15H2,1-2H3,(H,27,32).
What are the key properties of 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-6-[2-hydroxyethyl(methyl)amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66631260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).