3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C23H21N7O — CID 177247894

IUPAC3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1nc2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c2[nH]1
InChIInChI=1S/C23H21N7O/c1-13-7-16(5-4-6-24)8-14(2)18(13)31-20-17-19(27-15(3)26-17)28-21(29-20)30-23-9-22(10-23,11-23)12-25/h4-5,7-8H,9-11H2,1-3H3,(H2,26,27,28,29,30)/b5-4+
InChIKeyBHMOMJIOYQNCML-SNAWJCMRSA-N
MW411.47 g/mol
LogP4.47
Rot. Bonds5

About 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247894) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID177247894
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1nc2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c2[nH]1
InChIInChI=1S/C23H21N7O/c1-13-7-16(5-4-6-24)8-14(2)18(13)31-20-17-19(27-15(3)26-17)28-21(29-20)30-23-9-22(10-23,11-23)12-25/h4-5,7-8H,9-11H2,1-3H3,(H2,26,27,28,29,30)/b5-4+
InChIKeyBHMOMJIOYQNCML-SNAWJCMRSA-N
XLogP4.47
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248396
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247829
3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247960
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248394
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247776
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248138
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247810
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247828
3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248186
3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247888
methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
CID 177248041
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248115

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247894) is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1nc2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c2[nH]1.
What is the InChIKey of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is BHMOMJIOYQNCML-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21N7O/c1-13-7-16(5-4-6-24)8-14(2)18(13)31-20-17-19(27-15(3)26-17)28-21(29-20)30-23-9-22(10-23,11-23)12-25/h4-5,7-8H,9-11H2,1-3H3,(H2,26,27,28,29,30)/b5-4+.
What are the key properties of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).