4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile

C23H17N7S — CID 59705175

IUPAC4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]/C=C/c1cc(C)c(-n2c(=S)[nH]c3cnc(Nc4ccc(C#N)cc4)nc32)c(C)c1
InChIInChI=1S/C23H17N7S/c1-14-10-17(8-9-25-3)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-6-4-16(12-24)5-7-18/h4-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b9-8+
InChIKeyPRSAWWNZCGCKTO-CMDGGOBGSA-N
MW423.51 g/mol
LogP5.60
Rot. Bonds4

About 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile

4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile (PubChem CID 59705175) has the molecular formula C23H17N7S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile
PubChem CID59705175
Molecular FormulaC23H17N7S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]/C=C/c1cc(C)c(-n2c(=S)[nH]c3cnc(Nc4ccc(C#N)cc4)nc32)c(C)c1
InChIInChI=1S/C23H17N7S/c1-14-10-17(8-9-25-3)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-6-4-16(12-24)5-7-18/h4-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b9-8+
InChIKeyPRSAWWNZCGCKTO-CMDGGOBGSA-N
XLogP5.60
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile (CID 59705175) is 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile is [C-]#[N+]/C=C/c1cc(C)c(-n2c(=S)[nH]c3cnc(Nc4ccc(C#N)cc4)nc32)c(C)c1.
What is the InChIKey of 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile?
The InChIKey is PRSAWWNZCGCKTO-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H17N7S/c1-14-10-17(8-9-25-3)11-15(2)20(14)30-21-19(28-23(30)31)13-26-22(29-21)27-18-6-4-16(12-24)5-7-18/h4-11,13H,1-2H3,(H,28,31)(H,26,27,29)/b9-8+.
What are the key properties of 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile?
4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile has a molecular weight of 423.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[4-[(E)-2-isocyanoethenyl]-2,6-dimethylphenyl]-8-sulfanylidene-7H-purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 59705175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).