4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol

C19H17N5O2 — CID 70986581

IUPAC4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
SMILESCc1cccc(-n2ncc3c(NCc4ccc(O)c(O)c4)ncnc32)c1
InChIInChI=1S/C19H17N5O2/c1-12-3-2-4-14(7-12)24-19-15(10-23-24)18(21-11-22-19)20-9-13-5-6-16(25)17(26)8-13/h2-8,10-11,25-26H,9H2,1H3,(H,20,21,22)
InChIKeyDKJISTXTIJCHFJ-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.15
Rot. Bonds4

About 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol

4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol (PubChem CID 70986581) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
PubChem CID70986581
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol
SMILESCc1cccc(-n2ncc3c(NCc4ccc(O)c(O)c4)ncnc32)c1
InChIInChI=1S/C19H17N5O2/c1-12-3-2-4-14(7-12)24-19-15(10-23-24)18(21-11-22-19)20-9-13-5-6-16(25)17(26)8-13/h2-8,10-11,25-26H,9H2,1H3,(H,20,21,22)
InChIKeyDKJISTXTIJCHFJ-UHFFFAOYSA-N
XLogP3.15
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417
N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3704584
N-(3,3-diphenylpropyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8549579
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205340
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
N-cyclohexyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866420
1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017675
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59590527
N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 143843854
N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63022609
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol (CID 70986581) is 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol is Cc1cccc(-n2ncc3c(NCc4ccc(O)c(O)c4)ncnc32)c1.
What is the InChIKey of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol?
The InChIKey is DKJISTXTIJCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-12-3-2-4-14(7-12)24-19-15(10-23-24)18(21-11-22-19)20-9-13-5-6-16(25)17(26)8-13/h2-8,10-11,25-26H,9H2,1H3,(H,20,21,22).
What are the key properties of 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol?
4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol has a molecular weight of 347.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 70986581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).