6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine

C22H26F3N7O — CID 46927300

IUPAC6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine
SMILESFC(F)(F)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C22H26F3N7O/c23-22(24,25)16-12-15(32-8-10-33-11-9-32)6-7-17(16)29-21-30-19-18(26-13-27-19)20(31-21)28-14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H3,26,27,28,29,30,31)
InChIKeyJYGWTLOBFATHKV-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.70
Rot. Bonds5

About 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine (PubChem CID 46927300) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine
PubChem CID46927300
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine
SMILESFC(F)(F)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C22H26F3N7O/c23-22(24,25)16-12-15(32-8-10-33-11-9-32)6-7-17(16)29-21-30-19-18(26-13-27-19)20(31-21)28-14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H3,26,27,28,29,30,31)
InChIKeyJYGWTLOBFATHKV-UHFFFAOYSA-N
XLogP4.70
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine (CID 46927300) is 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine is FC(F)(F)c1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine?
The InChIKey is JYGWTLOBFATHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O/c23-22(24,25)16-12-15(32-8-10-33-11-9-32)6-7-17(16)29-21-30-19-18(26-13-27-19)20(31-21)28-14-4-2-1-3-5-14/h6-7,12-14H,1-5,8-11H2,(H3,26,27,28,29,30,31).
What are the key properties of 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine has a molecular weight of 461.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 46927300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).