2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol

C14H15N5O — CID 110434921

IUPAC2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol
SMILESCc1ccc(O)c(Nc2ncnc3c2c(C)nn3C)c1
InChIInChI=1S/C14H15N5O/c1-8-4-5-11(20)10(6-8)17-13-12-9(2)18-19(3)14(12)16-7-15-13/h4-7,20H,1-3H3,(H,15,16,17)
InChIKeySZLYLKGVNPZKQT-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.43
Rot. Bonds2

About 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol

2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol (PubChem CID 110434921) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol
PubChem CID110434921
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol
SMILESCc1ccc(O)c(Nc2ncnc3c2c(C)nn3C)c1
InChIInChI=1S/C14H15N5O/c1-8-4-5-11(20)10(6-8)17-13-12-9(2)18-19(3)14(12)16-7-15-13/h4-7,20H,1-3H3,(H,15,16,17)
InChIKeySZLYLKGVNPZKQT-UHFFFAOYSA-N
XLogP2.43
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434878
N-(3,5-dichlorophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434913
N-(3,4-difluorophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434946
4-methyl-2-(quinazolin-4-ylamino)phenol
CID 725411
3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 166451557
1,3-dimethyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431880
N-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-diethylethane-1,2-diamine
CID 110431927
1,3-dimethyl-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434899
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95870277
4-chloro-2-[(6-methylquinazolin-4-yl)amino]phenol
CID 21002450
N-(furan-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431893
4-chloro-1,3-dimethylpyrazolo[5,4-d]pyrimidine
CID 13125572

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol?
The IUPAC name of 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol (CID 110434921) is 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol.
What is the SMILES notation for 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol?
The canonical SMILES for 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol is Cc1ccc(O)c(Nc2ncnc3c2c(C)nn3C)c1.
What is the InChIKey of 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol?
The InChIKey is SZLYLKGVNPZKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-8-4-5-11(20)10(6-8)17-13-12-9(2)18-19(3)14(12)16-7-15-13/h4-7,20H,1-3H3,(H,15,16,17).
What are the key properties of 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol?
2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol has a molecular weight of 269.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol is sourced from PubChem (CID 110434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).