4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol

C27H29F3N6O2 — CID 117084473

IUPAC4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)19-8-6-18(7-9-19)16-36-17-32-23-24(31-14-15-38-22-4-2-1-3-5-22)34-26(35-25(23)36)33-20-10-12-21(37)13-11-20/h1-9,17,20-21,37H,10-16H2,(H2,31,33,34,35)
InChIKeyDWJZNJFVFBNMJA-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.10
Rot. Bonds9

About 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol

4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117084473) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID117084473
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)19-8-6-18(7-9-19)16-36-17-32-23-24(31-14-15-38-22-4-2-1-3-5-22)34-26(35-25(23)36)33-20-10-12-21(37)13-11-20/h1-9,17,20-21,37H,10-16H2,(H2,31,33,34,35)
InChIKeyDWJZNJFVFBNMJA-UHFFFAOYSA-N
XLogP5.10
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol (CID 117084473) is 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1.
What is the InChIKey of 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DWJZNJFVFBNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)19-8-6-18(7-9-19)16-36-17-32-23-24(31-14-15-38-22-4-2-1-3-5-22)34-26(35-25(23)36)33-20-10-12-21(37)13-11-20/h1-9,17,20-21,37H,10-16H2,(H2,31,33,34,35).
What are the key properties of 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 526.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117084473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).