(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C25H22ClN5O2 — CID 177248054

IUPAC(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCOc1ccc(Cn2c(C)nc3nc(Cl)nc(Oc4c(C)cc(/C=C/C#N)cc4C)c32)cc1
InChIInChI=1S/C25H22ClN5O2/c1-15-12-19(6-5-11-27)13-16(2)22(15)33-24-21-23(29-25(26)30-24)28-17(3)31(21)14-18-7-9-20(32-4)10-8-18/h5-10,12-13H,14H2,1-4H3/b6-5+
InChIKeyDWEOHTBOKFATTD-AATRIKPKSA-N
MW459.94 g/mol
LogP5.79
Rot. Bonds6

About (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 177248054) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID177248054
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCOc1ccc(Cn2c(C)nc3nc(Cl)nc(Oc4c(C)cc(/C=C/C#N)cc4C)c32)cc1
InChIInChI=1S/C25H22ClN5O2/c1-15-12-19(6-5-11-27)13-16(2)22(15)33-24-21-23(29-25(26)30-24)28-17(3)31(21)14-18-7-9-20(32-4)10-8-18/h5-10,12-13H,14H2,1-4H3/b6-5+
InChIKeyDWEOHTBOKFATTD-AATRIKPKSA-N
XLogP5.79
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.79
H-Bond Donors ≤ 50
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-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 155678386
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
(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile
CID 121448171
tert-butyl 6-chloro-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-formylpyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 177248194
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-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate
CID 177248329
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
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
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
(E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile
CID 88902432
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 11467085
(E)-3-[4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 177248135

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 177248054) is (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is COc1ccc(Cn2c(C)nc3nc(Cl)nc(Oc4c(C)cc(/C=C/C#N)cc4C)c32)cc1.
What is the InChIKey of (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is DWEOHTBOKFATTD-AATRIKPKSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-15-12-19(6-5-11-27)13-16(2)22(15)33-24-21-23(29-25(26)30-24)28-17(3)31(21)14-18-7-9-20(32-4)10-8-18/h5-10,12-13H,14H2,1-4H3/b6-5+.
What are the key properties of (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 459.94 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-chloro-7-[(4-methoxyphenyl)methyl]-8-methylpurin-6-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 177248054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).