1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile

C21H21N7S — CID 2104057

IUPAC1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
SMILESCCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIInChI=1S/C21H21N7S/c1-4-27(5-2)20-13(10-22)16-14(11-23)21(29)28(15-9-7-6-8-12(15)3)19(25)17(16)18(24)26-20/h6-9H,4-5,25H2,1-3H3,(H2,24,26)
InChIKeyXVPDYXAGXFYVDG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.82
Rot. Bonds4

About 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile

1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile (PubChem CID 2104057) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile.

Molecular Properties

Compound Name1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
PubChem CID2104057
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
SMILESCCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIInChI=1S/C21H21N7S/c1-4-27(5-2)20-13(10-22)16-14(11-23)21(29)28(15-9-7-6-8-12(15)3)19(25)17(16)18(24)26-20/h6-9H,4-5,25H2,1-3H3,(H2,24,26)
InChIKeyXVPDYXAGXFYVDG-UHFFFAOYSA-N
XLogP3.82
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-((2-(2-methylpiperidin-1-yl)ethyl)amino)quinazoline-2(1H)-thione
CID 3241203
4-Amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670233
4-Amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670235
4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
CID 4215619
4-(2-ethylhexylamino)-1H-quinazoline-2-thione
CID 3412797
4-{[3-(2-Ethylpiperidin-1-YL)propyl]amino}-1,2-dihydroquinazoline-2-thione
CID 4215620
4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
CID 21192846
4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
CID 54144130
1-ethanimidoyl-4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoroquinazolin-2-imine
CID 156800607
4-(6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-1-yl)-5-fluoro-1-methanimidoylquinazolin-2-imine
CID 156800705
3-Amino-2-(4-methylphenyl)-1-sulfanylidene1,2,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 12889452
2-(4-Amino-2-sulfanylidenequinazolin-3-yl)benzonitrile
CID 101111043

Frequently Asked Questions

What is the IUPAC name of 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile?
The IUPAC name of 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile (CID 2104057) is 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile.
What is the SMILES notation for 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile?
The canonical SMILES for 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile is CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N.
What is the InChIKey of 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile?
The InChIKey is XVPDYXAGXFYVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-4-27(5-2)20-13(10-22)16-14(11-23)21(29)28(15-9-7-6-8-12(15)3)19(25)17(16)18(24)26-20/h6-9H,4-5,25H2,1-3H3,(H2,24,26).
What are the key properties of 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile?
1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile has a molecular weight of 403.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile is sourced from PubChem (CID 2104057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).