N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

C27H21F3N6O2 — CID 118706737

IUPACN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-15-4-3-5-16(2)21(15)34-25(37)18-6-10-19(11-7-18)33-26-35-22(23-24(36-26)32-14-31-23)17-8-12-20(13-9-17)38-27(28,29)30/h3-14H,1-2H3,(H,34,37)(H2,31,32,33,35,36)
InChIKeyQTEHMMQPUCBGRJ-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.53
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (PubChem CID 118706737) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
PubChem CID118706737
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-15-4-3-5-16(2)21(15)34-25(37)18-6-10-19(11-7-18)33-26-35-22(23-24(36-26)32-14-31-23)17-8-12-20(13-9-17)38-27(28,29)30/h3-14H,1-2H3,(H,34,37)(H2,31,32,33,35,36)
InChIKeyQTEHMMQPUCBGRJ-UHFFFAOYSA-N
XLogP6.53
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (CID 118706737) is N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The InChIKey is QTEHMMQPUCBGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-15-4-3-5-16(2)21(15)34-25(37)18-6-10-19(11-7-18)33-26-35-22(23-24(36-26)32-14-31-23)17-8-12-20(13-9-17)38-27(28,29)30/h3-14H,1-2H3,(H,34,37)(H2,31,32,33,35,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide has a molecular weight of 518.50 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).