9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine

C34H21F6N5 — CID 154720844

IUPAC9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine
SMILESFC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(-c3ncnc4c3ncn4Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H21F6N5/c35-33(36,37)24-14-10-22(11-15-24)28-26-8-4-5-9-27(26)45(30(28)23-12-16-25(17-13-23)34(38,39)40)32-29-31(41-19-42-32)44(20-43-29)18-21-6-2-1-3-7-21/h1-17,19-20H,18H2
InChIKeyMSSXFGMGVMSCPT-UHFFFAOYSA-N
MW613.57 g/mol
LogP9.19
Rot. Bonds5

About 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine

9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine (PubChem CID 154720844) has the molecular formula C34H21F6N5 and a molecular weight of 613.57 g/mol. Its IUPAC name is 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine.

Molecular Properties

Compound Name9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine
PubChem CID154720844
Molecular FormulaC34H21F6N5
Molecular Weight613.57 g/mol
Exact Mass613.17
IUPAC Name9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine
SMILESFC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(-c3ncnc4c3ncn4Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H21F6N5/c35-33(36,37)24-14-10-22(11-15-24)28-26-8-4-5-9-27(26)45(30(28)23-12-16-25(17-13-23)34(38,39)40)32-29-31(41-19-42-32)44(20-43-29)18-21-6-2-1-3-7-21/h1-17,19-20H,18H2
InChIKeyMSSXFGMGVMSCPT-UHFFFAOYSA-N
XLogP9.19
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(Aminomethyl)phenyl]methyl]-2-Butyl-Imidazo[4,5-C]quinolin-4-Amine
CID 52945312
6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
FK-739
CID 23668568
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 664284
7-(4-{[4-(6-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11670972
Diethyl-(2-indolo[2,3-b]quinoxalin-6-yl-ethyl)-amine
CID 816945
6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-9H-purine
CID 189916
6-(Carbazol-9-ylmethyl)pteridine-2,4-diamine
CID 486244
9-[[3-(dimethylamino)phenyl]methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271754
2-Phenyl-5-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine
CID 10043630
2-Phenyl-5-[(4-phenylphenyl)methyl]imidazo[4,5-c]pyridine
CID 10451245

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine?
The IUPAC name of 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine (CID 154720844) is 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine.
What is the SMILES notation for 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine?
The canonical SMILES for 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine is FC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(-c3ncnc4c3ncn4Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine?
The InChIKey is MSSXFGMGVMSCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F6N5/c35-33(36,37)24-14-10-22(11-15-24)28-26-8-4-5-9-27(26)45(30(28)23-12-16-25(17-13-23)34(38,39)40)32-29-31(41-19-42-32)44(20-43-29)18-21-6-2-1-3-7-21/h1-17,19-20H,18H2.
What are the key properties of 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine?
9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine has a molecular weight of 613.57 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[2,3-bis[4-(trifluoromethyl)phenyl]indol-1-yl]purine is sourced from PubChem (CID 154720844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).