4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride

C18H23ClFN5O — CID 22133788

IUPAC4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride
SMILESCCn1c(-c2cccc(F)c2)nc2c(N)nc(CCC(C)(C)O)nc21.Cl
InChIInChI=1S/C18H22FN5O.ClH/c1-4-24-16(11-6-5-7-12(19)10-11)23-14-15(20)21-13(22-17(14)24)8-9-18(2,3)25;/h5-7,10,25H,4,8-9H2,1-3H3,(H2,20,21,22);1H
InChIKeyNYISGAWTNDLBOL-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.36
Rot. Bonds5

About 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride

4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride (PubChem CID 22133788) has the molecular formula C18H23ClFN5O and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride
PubChem CID22133788
Molecular FormulaC18H23ClFN5O
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride
SMILESCCn1c(-c2cccc(F)c2)nc2c(N)nc(CCC(C)(C)O)nc21.Cl
InChIInChI=1S/C18H22FN5O.ClH/c1-4-24-16(11-6-5-7-12(19)10-11)23-14-15(20)21-13(22-17(14)24)8-9-18(2,3)25;/h5-7,10,25H,4,8-9H2,1-3H3,(H2,20,21,22);1H
InChIKeyNYISGAWTNDLBOL-UHFFFAOYSA-N
XLogP3.36
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol
CID 22133775
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
CID 20593910
8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride
CID 141031659
1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 20593924
9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine
CID 145389859
1-[2-[6-amino-8-(3-fluorophenyl)-9-(2-methylpropyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 18515706
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 22133797
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
CID 20593855
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
CID 20593856

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride?
The IUPAC name of 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride (CID 22133788) is 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride?
The canonical SMILES for 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride is CCn1c(-c2cccc(F)c2)nc2c(N)nc(CCC(C)(C)O)nc21.Cl.
What is the InChIKey of 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride?
The InChIKey is NYISGAWTNDLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.ClH/c1-4-24-16(11-6-5-7-12(19)10-11)23-14-15(20)21-13(22-17(14)24)8-9-18(2,3)25;/h5-7,10,25H,4,8-9H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride?
4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride has a molecular weight of 379.87 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 22133788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).