8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine

C22H21F3N6 — CID 117093011

IUPAC8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine
SMILESCC(C)n1c(Nc2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C22H21F3N6/c1-14(2)31-20-18(30-21(31)29-17-9-4-3-5-10-17)19(27-13-28-20)26-12-15-7-6-8-16(11-15)22(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyRKEYFUAIJPWDTD-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.78
Rot. Bonds6

About 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine

8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine (PubChem CID 117093011) has the molecular formula C22H21F3N6 and a molecular weight of 426.45 g/mol. Its IUPAC name is 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine.

Molecular Properties

Compound Name8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine
PubChem CID117093011
Molecular FormulaC22H21F3N6
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine
SMILESCC(C)n1c(Nc2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C22H21F3N6/c1-14(2)31-20-18(30-21(31)29-17-9-4-3-5-10-17)19(27-13-28-20)26-12-15-7-6-8-16(11-15)22(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyRKEYFUAIJPWDTD-UHFFFAOYSA-N
XLogP5.78
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine
CID 117078939
6-N-[2-[di(propan-2-yl)amino]ethyl]-8-N-phenyl-9-propan-2-ylpurine-6,8-diamine
CID 117091762
6-N-phenyl-9-propan-2-yl-8-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine
CID 117093754
8-N-phenyl-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-6,8-diamine
CID 117092444
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
8-N-(4-morpholin-4-ylphenyl)-6-N-phenyl-9-propan-2-ylpurine-6,8-diamine
CID 117092748
9-propan-2-yl-6-N-propyl-8-N-pyridin-3-ylpurine-6,8-diamine
CID 117089787
N,8-diphenyl-9-propan-2-ylpurin-6-amine
CID 117092948
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283

Frequently Asked Questions

What is the IUPAC name of 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine?
The IUPAC name of 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine (CID 117093011) is 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine.
What is the SMILES notation for 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine?
The canonical SMILES for 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine is CC(C)n1c(Nc2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21.
What is the InChIKey of 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine?
The InChIKey is RKEYFUAIJPWDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6/c1-14(2)31-20-18(30-21(31)29-17-9-4-3-5-10-17)19(27-13-28-20)26-12-15-7-6-8-16(11-15)22(23,24)25/h3-11,13-14H,12H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine?
8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine has a molecular weight of 426.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-phenyl-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-6,8-diamine is sourced from PubChem (CID 117093011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).