9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

C26H36F3N7 — CID 117081345

IUPAC9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C1CCCCC1)C(C)C
InChIInChI=1S/C26H36F3N7/c1-17(2)35(18(3)4)15-14-30-23-22-24(36(16-31-22)21-8-6-5-7-9-21)34-25(33-23)32-20-12-10-19(11-13-20)26(27,28)29/h10-13,16-18,21H,5-9,14-15H2,1-4H3,(H2,30,32,33,34)
InChIKeyQIZNCDMTAZMIQP-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.62
Rot. Bonds9

About 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (PubChem CID 117081345) has the molecular formula C26H36F3N7 and a molecular weight of 503.62 g/mol. Its IUPAC name is 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
PubChem CID117081345
Molecular FormulaC26H36F3N7
Molecular Weight503.62 g/mol
Exact Mass503.30
IUPAC Name9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C1CCCCC1)C(C)C
InChIInChI=1S/C26H36F3N7/c1-17(2)35(18(3)4)15-14-30-23-22-24(36(16-31-22)21-8-6-5-7-9-21)34-25(33-23)32-20-12-10-19(11-13-20)26(27,28)29/h10-13,16-18,21H,5-9,14-15H2,1-4H3,(H2,30,32,33,34)
InChIKeyQIZNCDMTAZMIQP-UHFFFAOYSA-N
XLogP6.62
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine
CID 117079829
9-cyclohexyl-6-N-propyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117079255
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080663
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091730
9-cyclohexyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091931
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
9-cycloheptyl-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10267710
6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091747

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (CID 117081345) is 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is CC(C)N(CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C1CCCCC1)C(C)C.
What is the InChIKey of 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The InChIKey is QIZNCDMTAZMIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N7/c1-17(2)35(18(3)4)15-14-30-23-22-24(36(16-31-22)21-8-6-5-7-9-21)34-25(33-23)32-20-12-10-19(11-13-20)26(27,28)29/h10-13,16-18,21H,5-9,14-15H2,1-4H3,(H2,30,32,33,34).
What are the key properties of 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine has a molecular weight of 503.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117081345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).