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

C26H27F3N6O — CID 117092399

IUPAC4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIInChI=1S/C26H27F3N6O/c27-26(28,29)19-8-6-18(7-9-19)15-35-16-31-22-23(30-14-17-4-2-1-3-5-17)33-25(34-24(22)35)32-20-10-12-21(36)13-11-20/h1-9,16,20-21,36H,10-15H2,(H2,30,32,33,34)
InChIKeyDCDQKMDIRPQELI-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.22
Rot. Bonds7

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

4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117092399) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID117092399
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIInChI=1S/C26H27F3N6O/c27-26(28,29)19-8-6-18(7-9-19)15-35-16-31-22-23(30-14-17-4-2-1-3-5-17)33-25(34-24(22)35)32-20-10-12-21(36)13-11-20/h1-9,16,20-21,36H,10-15H2,(H2,30,32,33,34)
InChIKeyDCDQKMDIRPQELI-UHFFFAOYSA-N
XLogP5.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
CID 117082494
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol (CID 117092399) is 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)CC1.
What is the InChIKey of 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DCDQKMDIRPQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O/c27-26(28,29)19-8-6-18(7-9-19)15-35-16-31-22-23(30-14-17-4-2-1-3-5-17)33-25(34-24(22)35)32-20-10-12-21(36)13-11-20/h1-9,16,20-21,36H,10-15H2,(H2,30,32,33,34).
What are the key properties of 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol?
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 496.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117092399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).