3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C13H13FN6O — CID 166787545

IUPAC3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCNc1nc(N)c2c(-c3cc(O)cc(F)c3)nn(C)c2n1
InChIInChI=1S/C13H13FN6O/c1-16-13-17-11(15)9-10(19-20(2)12(9)18-13)6-3-7(14)5-8(21)4-6/h3-5,21H,1-2H3,(H3,15,16,17,18)
InChIKeyVVMOXJRDAJTYGE-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.50
Rot. Bonds2

About 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 166787545) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID166787545
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCNc1nc(N)c2c(-c3cc(O)cc(F)c3)nn(C)c2n1
InChIInChI=1S/C13H13FN6O/c1-16-13-17-11(15)9-10(19-20(2)12(9)18-13)6-3-7(14)5-8(21)4-6/h3-5,21H,1-2H3,(H3,15,16,17,18)
InChIKeyVVMOXJRDAJTYGE-UHFFFAOYSA-N
XLogP1.50
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol
CID 68894864
3-(4-fluorophenyl)-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68772463
1-methyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 620253
3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515201
3-[4-amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974
3-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 70901537
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515171
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025680
3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25003320
4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 137284703

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 166787545) is 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CNc1nc(N)c2c(-c3cc(O)cc(F)c3)nn(C)c2n1.
What is the InChIKey of 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is VVMOXJRDAJTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-16-13-17-11(15)9-10(19-20(2)12(9)18-13)6-3-7(14)5-8(21)4-6/h3-5,21H,1-2H3,(H3,15,16,17,18).
What are the key properties of 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 288.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 166787545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).