N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H20F3N7O — CID 68925888

IUPACN-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccc(C#N)cc3)ncnc21
InChIInChI=1S/C29H20F3N7O/c1-18-5-8-24(38-28(40)21-3-2-4-22(13-21)29(30,31)32)14-20(18)11-12-39-17-36-25-26(34-16-35-27(25)39)37-23-9-6-19(15-33)7-10-23/h2-14,16-17H,1H3,(H,38,40)(H,34,35,37)/b12-11+
InChIKeyDTNSSLOAMBTCRG-VAWYXSNFSA-N
MW539.52 g/mol
LogP6.65
Rot. Bonds6

About N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68925888) has the molecular formula C29H20F3N7O and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID68925888
Molecular FormulaC29H20F3N7O
Molecular Weight539.52 g/mol
Exact Mass539.17
IUPAC NameN-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccc(C#N)cc3)ncnc21
InChIInChI=1S/C29H20F3N7O/c1-18-5-8-24(38-28(40)21-3-2-4-22(13-21)29(30,31)32)14-20(18)11-12-39-17-36-25-26(34-16-35-27(25)39)37-23-9-6-19(15-33)7-10-23/h2-14,16-17H,1H3,(H,38,40)(H,34,35,37)/b12-11+
InChIKeyDTNSSLOAMBTCRG-VAWYXSNFSA-N
XLogP6.65
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(6-chloropurin-9-yl)ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 74955884
3-[(E)-2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68926510
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130405161
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
1-(3-cyanophenyl)-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
CID 44569901
N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154057735
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
N-(4-cyanophenyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109164420

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 68925888) is N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccc(C#N)cc3)ncnc21.
What is the InChIKey of N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DTNSSLOAMBTCRG-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H20F3N7O/c1-18-5-8-24(38-28(40)21-3-2-4-22(13-21)29(30,31)32)14-20(18)11-12-39-17-36-25-26(34-16-35-27(25)39)37-23-9-6-19(15-33)7-10-23/h2-14,16-17H,1H3,(H,38,40)(H,34,35,37)/b12-11+.
What are the key properties of N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[6-(4-cyanoanilino)purin-9-yl]ethenyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68925888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).