9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine

C17H19F3N6 — CID 150221688

IUPAC9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine
SMILESCCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2cnc(N)nc21
InChIInChI=1S/C17H19F3N6/c1-2-3-4-8-26-14-13(10-22-15(21)25-14)24-16(26)23-12-7-5-6-11(9-12)17(18,19)20/h5-7,9-10H,2-4,8H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyFTPUTFCSZPSOLA-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.36
Rot. Bonds6

About 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine

9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine (PubChem CID 150221688) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine
PubChem CID150221688
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine
SMILESCCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2cnc(N)nc21
InChIInChI=1S/C17H19F3N6/c1-2-3-4-8-26-14-13(10-22-15(21)25-14)24-16(26)23-12-7-5-6-11(9-12)17(18,19)20/h5-7,9-10H,2-4,8H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyFTPUTFCSZPSOLA-UHFFFAOYSA-N
XLogP4.36
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine 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

9-pentylpurine-2,8-diamine
CID 140922061
6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
1-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 924018
2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 704906
4-(3-chlorophenyl)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 156518197
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-butyl-5-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109224479
1-pentyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 162673974
(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 18283606
[2-(tert-butylamino)-8-[3-(trifluoromethyl)anilino]purin-9-yl] pyrrolidine-1-carboxylate
CID 140821903
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508

Frequently Asked Questions

What is the IUPAC name of 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine?
The IUPAC name of 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine (CID 150221688) is 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine?
The canonical SMILES for 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine is CCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2cnc(N)nc21.
What is the InChIKey of 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine?
The InChIKey is FTPUTFCSZPSOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-2-3-4-8-26-14-13(10-22-15(21)25-14)24-16(26)23-12-7-5-6-11(9-12)17(18,19)20/h5-7,9-10H,2-4,8H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine?
9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine has a molecular weight of 364.38 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-8-N-[3-(trifluoromethyl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 150221688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).