9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

C32H26F3N7O — CID 118420629

IUPAC9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESNc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C32H26F3N7O/c33-32(34,35)43-27-16-14-25(15-17-27)38-31-39-29(28-30(40-31)42(21-37-28)26-13-7-12-24(36)18-26)41(19-22-8-3-1-4-9-22)20-23-10-5-2-6-11-23/h1-18,21H,19-20,36H2,(H,38,39,40)
InChIKeyRXYDHSFMJLXCJF-UHFFFAOYSA-N
MW581.60 g/mol
LogP7.25
Rot. Bonds9

About 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (PubChem CID 118420629) has the molecular formula C32H26F3N7O and a molecular weight of 581.60 g/mol. Its IUPAC name is 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
PubChem CID118420629
Molecular FormulaC32H26F3N7O
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESNc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C32H26F3N7O/c33-32(34,35)43-27-16-14-25(15-17-27)38-31-39-29(28-30(40-31)42(21-37-28)26-13-7-12-24(36)18-26)41(19-22-8-3-1-4-9-22)20-23-10-5-2-6-11-23/h1-18,21H,19-20,36H2,(H,38,39,40)
InChIKeyRXYDHSFMJLXCJF-UHFFFAOYSA-N
XLogP7.25
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
CID 118420642
(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
CID 118420692
6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 118420739
9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
CID 85470488
N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118421241
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
CID 118426285
N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426297
3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 43245746
9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
CID 118420661
4-N,6-N-bis(3-aminophenyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
CID 90388861
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (CID 118420629) is 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1.
What is the InChIKey of 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The InChIKey is RXYDHSFMJLXCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O/c33-32(34,35)43-27-16-14-25(15-17-27)38-31-39-29(28-30(40-31)42(21-37-28)26-13-7-12-24(36)18-26)41(19-22-8-3-1-4-9-22)20-23-10-5-2-6-11-23/h1-18,21H,19-20,36H2,(H,38,39,40).
What are the key properties of 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine has a molecular weight of 581.60 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 118420629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).