4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile

C22H15ClN8 — CID 11407680

IUPAC4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1Nc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12
InChIInChI=1S/C22H15ClN8/c1-13-9-15(3-2-8-24)10-17(23)18(13)29-21-19-20(27-12-26-19)30-22(31-21)28-16-6-4-14(11-25)5-7-16/h2-7,9-10,12H,1H3,(H3,26,27,28,29,30,31)/b3-2+
InChIKeyMVFSTZIACKBNEN-NSCUHMNNSA-N
MW426.87 g/mol
LogP5.21
Rot. Bonds5

About 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile

4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile (PubChem CID 11407680) has the molecular formula C22H15ClN8 and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
PubChem CID11407680
Molecular FormulaC22H15ClN8
Molecular Weight426.87 g/mol
Exact Mass426.11
IUPAC Name4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1Nc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12
InChIInChI=1S/C22H15ClN8/c1-13-9-15(3-2-8-24)10-17(23)18(13)29-21-19-20(27-12-26-19)30-22(31-21)28-16-6-4-14(11-25)5-7-16/h2-7,9-10,12H,1H3,(H3,26,27,28,29,30,31)/b3-2+
InChIKeyMVFSTZIACKBNEN-NSCUHMNNSA-N
XLogP5.21
TPSA126.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile
CID 58774720
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
CID 123570196
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
CID 11539515
2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile
CID 58774716
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
CID 24763105
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile (CID 11407680) is 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(Cl)c1Nc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.
What is the InChIKey of 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile?
The InChIKey is MVFSTZIACKBNEN-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H15ClN8/c1-13-9-15(3-2-8-24)10-17(23)18(13)29-21-19-20(27-12-26-19)30-22(31-21)28-16-6-4-14(11-25)5-7-16/h2-7,9-10,12H,1H3,(H3,26,27,28,29,30,31)/b3-2+.
What are the key properties of 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile?
4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile has a molecular weight of 426.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11407680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).