[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid

C13H14BN5O2 — CID 165130507

IUPAC[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid
SMILESCn1ncc2ncnc(NCc3ccc(B(O)O)cc3)c21
InChIInChI=1S/C13H14BN5O2/c1-19-12-11(7-18-19)16-8-17-13(12)15-6-9-2-4-10(5-3-9)14(20)21/h2-5,7-8,20-21H,6H2,1H3,(H,15,16,17)
InChIKeyNTWNAIYWCLSOLT-UHFFFAOYSA-N
MW283.10 g/mol
LogP-0.34
Rot. Bonds4

About [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid

[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid (PubChem CID 165130507) has the molecular formula C13H14BN5O2 and a molecular weight of 283.10 g/mol. Its IUPAC name is [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid
PubChem CID165130507
Molecular FormulaC13H14BN5O2
Molecular Weight283.10 g/mol
Exact Mass283.12
IUPAC Name[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid
SMILESCn1ncc2ncnc(NCc3ccc(B(O)O)cc3)c21
InChIInChI=1S/C13H14BN5O2/c1-19-12-11(7-18-19)16-8-17-13(12)15-6-9-2-4-10(5-3-9)14(20)21/h2-5,7-8,20-21H,6H2,1H3,(H,15,16,17)
InChIKeyNTWNAIYWCLSOLT-UHFFFAOYSA-N
XLogP-0.34
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1,5-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid;prop-2-ynylbenzene
CID 165130525
N-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
CID 167783864
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
CID 158510752
[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
CID 165130518
[4-[[(7-cyanothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130478
1-methyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 166278799
acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 165130533
1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60876176
N-benzyl-7-methylpurin-6-amine
CID 12693530
[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130569
N-benzyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
CID 141034362
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
CID 165354988

Frequently Asked Questions

What is the IUPAC name of [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid (CID 165130507) is [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid is Cn1ncc2ncnc(NCc3ccc(B(O)O)cc3)c21.
What is the InChIKey of [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is NTWNAIYWCLSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BN5O2/c1-19-12-11(7-18-19)16-8-17-13(12)15-6-9-2-4-10(5-3-9)14(20)21/h2-5,7-8,20-21H,6H2,1H3,(H,15,16,17).
What are the key properties of [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid?
[4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 283.10 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).