6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C34H31F3N8 — CID 117083878

IUPAC6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CCN(Cc5ccccc5)CC4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C34H31F3N8/c35-34(36,37)26-10-8-24(9-11-26)21-45-22-39-30-31(40-27-14-17-44(18-15-27)20-23-5-2-1-3-6-23)42-33(43-32(30)45)41-28-12-13-29-25(19-28)7-4-16-38-29/h1-13,16,19,22,27H,14-15,17-18,20-21H2,(H2,40,41,42,43)
InChIKeyCLWAQRYJXTWMHO-UHFFFAOYSA-N
MW608.67 g/mol
LogP7.26
Rot. Bonds8

About 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117083878) has the molecular formula C34H31F3N8 and a molecular weight of 608.67 g/mol. Its IUPAC name is 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117083878
Molecular FormulaC34H31F3N8
Molecular Weight608.67 g/mol
Exact Mass608.26
IUPAC Name6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CCN(Cc5ccccc5)CC4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C34H31F3N8/c35-34(36,37)26-10-8-24(9-11-26)21-45-22-39-30-31(40-27-14-17-44(18-15-27)20-23-5-2-1-3-6-23)42-33(43-32(30)45)41-28-12-13-29-25(19-28)7-4-16-38-29/h1-13,16,19,22,27H,14-15,17-18,20-21H2,(H2,40,41,42,43)
InChIKeyCLWAQRYJXTWMHO-UHFFFAOYSA-N
XLogP7.26
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine 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 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117083878) is 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NC4CCN(Cc5ccccc5)CC4)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is CLWAQRYJXTWMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N8/c35-34(36,37)26-10-8-24(9-11-26)21-45-22-39-30-31(40-27-14-17-44(18-15-27)20-23-5-2-1-3-6-23)42-33(43-32(30)45)41-28-12-13-29-25(19-28)7-4-16-38-29/h1-13,16,19,22,27H,14-15,17-18,20-21H2,(H2,40,41,42,43).
What are the key properties of 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 608.67 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117083878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).