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

C22H18N6O2S — CID 68619112

IUPAC4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C22H18N6O2S/c1-26-21(29)18-9-13(7-8-27-18)12-31-22-17(11-24)19(16(10-23)20(25)28-22)14-3-5-15(30-2)6-4-14/h3-9H,12H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyTZRCHVDHHHPQKY-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.13
Rot. Bonds6

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

4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68619112) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68619112
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1
InChIInChI=1S/C22H18N6O2S/c1-26-21(29)18-9-13(7-8-27-18)12-31-22-17(11-24)19(16(10-23)20(25)28-22)14-3-5-15(30-2)6-4-14/h3-9H,12H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyTZRCHVDHHHPQKY-UHFFFAOYSA-N
XLogP3.13
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 56593480
4-[[6-amino-4-[4-[2-[[(2S)-2-aminopropanoyl]amino]ethoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 66633974
4-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68047402
4-[[6-amino-3,5-dicyano-4-[3-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68047404
4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68597350
4-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68597393
4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68604809
4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68605677
4-[[6-amino-3,5-dicyano-4-(2,4-dimethoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68606242
4-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68606791
4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68611206
4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68611797

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68619112) is 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is TZRCHVDHHHPQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-26-21(29)18-9-13(7-8-27-18)12-31-22-17(11-24)19(16(10-23)20(25)28-22)14-3-5-15(30-2)6-4-14/h3-9H,12H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68619112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).