4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

C25H25F3N6O — CID 117093414

IUPAC4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C25H25F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h1-8,13,15,18,20,35H,9-12,14H2,(H2,29,31,32,33)
InChIKeyDRRYGFKIDQTKSL-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.16
Rot. Bonds6

About 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol

4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117093414) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID117093414
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C25H25F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h1-8,13,15,18,20,35H,9-12,14H2,(H2,29,31,32,33)
InChIKeyDRRYGFKIDQTKSL-UHFFFAOYSA-N
XLogP5.16
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

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(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066
3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol
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Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
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9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine
CID 49830252
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920

Frequently Asked Questions

What is the IUPAC name of 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol (CID 117093414) is 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DRRYGFKIDQTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c26-25(27,28)17-6-4-5-16(13-17)14-29-22-21-23(34(15-30-21)19-7-2-1-3-8-19)33-24(32-22)31-18-9-11-20(35)12-10-18/h1-8,13,15,18,20,35H,9-12,14H2,(H2,29,31,32,33).
What are the key properties of 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 482.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117093414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).