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

C18H21F3N6 — CID 117080663

IUPAC9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H21F3N6/c1-4-9-22-15-14-16(27(10-23-14)11(2)3)26-17(25-15)24-13-7-5-12(6-8-13)18(19,20)21/h5-8,10-11H,4,9H2,1-3H3,(H2,22,24,25,26)
InChIKeyZZHFLYKSGBNPBW-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.99
Rot. Bonds6

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

9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (PubChem CID 117080663) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
PubChem CID117080663
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC Name9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H21F3N6/c1-4-9-22-15-14-16(27(10-23-14)11(2)3)26-17(25-15)24-13-7-5-12(6-8-13)18(19,20)21/h5-8,10-11H,4,9H2,1-3H3,(H2,22,24,25,26)
InChIKeyZZHFLYKSGBNPBW-UHFFFAOYSA-N
XLogP4.99
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117079588
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117081345
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
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
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 117092709
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (CID 117080663) is 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is CCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The InChIKey is ZZHFLYKSGBNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6/c1-4-9-22-15-14-16(27(10-23-14)11(2)3)26-17(25-15)24-13-7-5-12(6-8-13)18(19,20)21/h5-8,10-11H,4,9H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine has a molecular weight of 378.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117080663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).