4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

C22H20N6O2 — CID 142612601

IUPAC4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CC#N)c3)nc2)cc1
InChIInChI=1S/C22H20N6O2/c1-28(2)22(30)16-5-3-15(4-6-16)17-7-8-20(25-12-17)26-18-11-19(14-24-13-18)27-21(29)9-10-23/h3-8,11-14H,9H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyGVGNPTHMQBCCJX-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.44
Rot. Bonds6

About 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 142612601) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID142612601
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CC#N)c3)nc2)cc1
InChIInChI=1S/C22H20N6O2/c1-28(2)22(30)16-5-3-15(4-6-16)17-7-8-20(25-12-17)26-18-11-19(14-24-13-18)27-21(29)9-10-23/h3-8,11-14H,9H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyGVGNPTHMQBCCJX-UHFFFAOYSA-N
XLogP3.44
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 155225827
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
CID 166784761
4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 155225850
2-[2-[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175070848
tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate
CID 142612636
N,N-dimethyl-4-[6-[[5-[2-oxo-3-[(1R)-1-phenylethyl]imidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]benzamide
CID 142612626
N,N-dimethyl-4-[6-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]benzamide
CID 142612695
4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 161106654
[7-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-2-oxopyrido[2,3-b][1,4]oxazin-1-yl] thiohypofluorite
CID 142612609

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (CID 142612601) is 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CC#N)c3)nc2)cc1.
What is the InChIKey of 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is GVGNPTHMQBCCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-28(2)22(30)16-5-3-15(4-6-16)17-7-8-20(25-12-17)26-18-11-19(14-24-13-18)27-21(29)9-10-23/h3-8,11-14H,9H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 400.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 142612601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).