9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H25F3N8 — CID 117089389

IUPAC9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36)
InChIKeyXIMVQAFVZFGFIC-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.17
Rot. Bonds6

About 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117089389) has the molecular formula C28H25F3N8 and a molecular weight of 530.56 g/mol. Its IUPAC name is 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117089389
Molecular FormulaC28H25F3N8
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36)
InChIKeyXIMVQAFVZFGFIC-UHFFFAOYSA-N
XLogP5.17
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081666
5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117087020
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117089389) is 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1.
What is the InChIKey of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XIMVQAFVZFGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36).
What are the key properties of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 530.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).