2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

C21H19F3N6O — CID 117082595

IUPAC2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)15-8-6-14(7-9-15)12-30-13-26-17-18(25-10-11-31)28-20(29-19(17)30)27-16-4-2-1-3-5-16/h1-9,13,31H,10-12H2,(H2,25,27,28,29)
InChIKeyWOMOESQSCCNFHP-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.04
Rot. Bonds7

About 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (PubChem CID 117082595) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
PubChem CID117082595
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)15-8-6-14(7-9-15)12-30-13-26-17-18(25-10-11-31)28-20(29-19(17)30)27-16-4-2-1-3-5-16/h1-9,13,31H,10-12H2,(H2,25,27,28,29)
InChIKeyWOMOESQSCCNFHP-UHFFFAOYSA-N
XLogP4.04
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol with MolForge

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Related Compounds

6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091514
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514

Frequently Asked Questions

What is the IUPAC name of 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (CID 117082595) is 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is OCCNc1nc(Nc2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The InChIKey is WOMOESQSCCNFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)15-8-6-14(7-9-15)12-30-13-26-17-18(25-10-11-31)28-20(29-19(17)30)27-16-4-2-1-3-5-16/h1-9,13,31H,10-12H2,(H2,25,27,28,29).
What are the key properties of 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol has a molecular weight of 428.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is sourced from PubChem (CID 117082595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).