2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol

C17H21F3N6O — CID 51049525

IUPAC2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCO)nc21
InChIInChI=1S/C17H21F3N6O/c1-10(2)26-9-22-13-14(24-16(21-6-7-27)25-15(13)26)23-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,10,22,27H,6-7,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyBVKBEKACCLGRAL-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.24
Rot. Bonds6

About 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol

2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol (PubChem CID 51049525) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol
PubChem CID51049525
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCO)nc21
InChIInChI=1S/C17H21F3N6O/c1-10(2)26-9-22-13-14(24-16(21-6-7-27)25-15(13)26)23-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,10,22,27H,6-7,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyBVKBEKACCLGRAL-UHFFFAOYSA-N
XLogP3.24
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-({6-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol
CID 5328382
Rescovitine
CID 46881287
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 65
CID 51049527
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 64
CID 51049529
2-(1 R-isopropyl-2-hydroxyethylamino)-9-isopropylpurine core C6-substituent, 77
CID 51049580
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
4-[9-Ethyl-6-(3-trifluoromethyl-phenylamino)-9H-purin-2-ylamino]-cyclohexanol
CID 21988223
2-(2-hydroxyethylpiperidyl)-9-isopropylpurine core C6-substituent, 222
CID 51049589
2-((1 R-isopropyl)-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 311
CID 51049600
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 47
CID 51049523
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 52
CID 51049526
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 45
CID 51049528

Frequently Asked Questions

What is the IUPAC name of 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol (CID 51049525) is 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol is CC(C)N1CNc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCO)nc21.
What is the InChIKey of 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol?
The InChIKey is BVKBEKACCLGRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-10(2)26-9-22-13-14(24-16(21-6-7-27)25-15(13)26)23-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,10,22,27H,6-7,9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol?
2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol has a molecular weight of 382.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-propan-2-yl-6-[3-(trifluoromethyl)anilino]-7,8-dihydropurin-2-yl]amino]ethanol is sourced from PubChem (CID 51049525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).