9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C21H20F3N7 — CID 117085414

IUPAC9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccncc3)nc21
InChIInChI=1S/C21H20F3N7/c1-13(2)31-12-27-17-18(26-11-14-4-3-5-15(10-14)21(22,23)24)29-20(30-19(17)31)28-16-6-8-25-9-7-16/h3-10,12-13H,11H2,1-2H3,(H2,25,26,28,29,30)
InChIKeyTYPJTISRGFHVNA-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.18
Rot. Bonds6

About 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117085414) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117085414
Molecular FormulaC21H20F3N7
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccncc3)nc21
InChIInChI=1S/C21H20F3N7/c1-13(2)31-12-27-17-18(26-11-14-4-3-5-15(10-14)21(22,23)24)29-20(30-19(17)31)28-16-6-8-25-9-7-16/h3-10,12-13H,11H2,1-2H3,(H2,25,26,28,29,30)
InChIKeyTYPJTISRGFHVNA-UHFFFAOYSA-N
XLogP5.18
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(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

Related Compounds

1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117088721
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080663
6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117079588
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-pyrimidin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092623
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091931
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117085414) is 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccncc3)nc21.
What is the InChIKey of 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is TYPJTISRGFHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7/c1-13(2)31-12-27-17-18(26-11-14-4-3-5-15(10-14)21(22,23)24)29-20(30-19(17)31)28-16-6-8-25-9-7-16/h3-10,12-13H,11H2,1-2H3,(H2,25,26,28,29,30).
What are the key properties of 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 427.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117085414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).