3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate

C19H14N5O2- — CID 5185638

IUPAC3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
SMILESCc1ccc(-n2ncc3c(Nc4cccc(C(=O)[O-])c4)ncnc32)cc1
InChIInChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)/p-1
InChIKeyCNZRMHVYEAFJRB-UHFFFAOYSA-M
MW344.35 g/mol
LogP2.23
Rot. Bonds4

About 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate

3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 5185638) has the molecular formula C19H14N5O2- and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
PubChem CID5185638
Molecular FormulaC19H14N5O2-
Molecular Weight344.35 g/mol
Exact Mass344.12
IUPAC Name3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
SMILESCc1ccc(-n2ncc3c(Nc4cccc(C(=O)[O-])c4)ncnc32)cc1
InChIInChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)/p-1
InChIKeyCNZRMHVYEAFJRB-UHFFFAOYSA-M
XLogP2.23
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 7188731
1-(4-methoxyphenyl)-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661214
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 171352810
3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 84818542
1-(3,4-dimethylphenyl)-N-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017608
[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 46299479
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 17017551
N-[3-(ethoxymethyl)phenyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133285439
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 905007

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate (CID 5185638) is 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate is Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)[O-])c4)ncnc32)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is CNZRMHVYEAFJRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)/p-1.
What are the key properties of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate?
3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 344.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 5185638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).