[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid

C19H22BN5O6 — CID 165130518

IUPAC[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)c1nn(C(=O)OC(C)(C)C)c2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C19H22BN5O6/c1-19(2,3)31-18(27)25-15-13(14(24-25)17(26)30-4)22-10-23-16(15)21-9-11-5-7-12(8-6-11)20(28)29/h5-8,10,28-29H,9H2,1-4H3,(H,21,22,23)
InChIKeyWVZWAOWXUYUKRT-UHFFFAOYSA-N
MW427.23 g/mol
LogP0.69
Rot. Bonds5

About [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid

[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid (PubChem CID 165130518) has the molecular formula C19H22BN5O6 and a molecular weight of 427.23 g/mol. Its IUPAC name is [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
PubChem CID165130518
Molecular FormulaC19H22BN5O6
Molecular Weight427.23 g/mol
Exact Mass427.17
IUPAC Name[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)c1nn(C(=O)OC(C)(C)C)c2c(NCc3ccc(B(O)O)cc3)ncnc12
InChIInChI=1S/C19H22BN5O6/c1-19(2,3)31-18(27)25-15-13(14(24-25)17(26)30-4)22-10-23-16(15)21-9-11-5-7-12(8-6-11)20(28)29/h5-8,10,28-29H,9H2,1-4H3,(H,21,22,23)
InChIKeyWVZWAOWXUYUKRT-UHFFFAOYSA-N
XLogP0.69
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.23
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid
CID 165397860
acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 165130533
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130569
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629106
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 68733520
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
CID 158510752
methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
CID 170352873

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid (CID 165130518) is [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid is COC(=O)c1nn(C(=O)OC(C)(C)C)c2c(NCc3ccc(B(O)O)cc3)ncnc12.
What is the InChIKey of [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is WVZWAOWXUYUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN5O6/c1-19(2,3)31-18(27)25-15-13(14(24-25)17(26)30-4)22-10-23-16(15)21-9-11-5-7-12(8-6-11)20(28)29/h5-8,10,28-29H,9H2,1-4H3,(H,21,22,23).
What are the key properties of [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid?
[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 427.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 165130518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).