N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide

C22H20N8O2 — CID 90967064

IUPACN-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide
SMILESCC(=O)CCNC(=O)c1ccc(C/N=N/c2ncnc3c2cnn3-c2ccccn2)cc1
InChIInChI=1S/C22H20N8O2/c1-15(31)9-11-24-22(32)17-7-5-16(6-8-17)12-27-29-20-18-13-28-30(21(18)26-14-25-20)19-4-2-3-10-23-19/h2-8,10,13-14H,9,11-12H2,1H3,(H,24,32)/b29-27+
InChIKeySSPFIBHWSPWSBI-ORIPQNMZSA-N
MW428.46 g/mol
LogP3.20
Rot. Bonds8

About N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide

N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide (PubChem CID 90967064) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide
PubChem CID90967064
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC NameN-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide
SMILESCC(=O)CCNC(=O)c1ccc(C/N=N/c2ncnc3c2cnn3-c2ccccn2)cc1
InChIInChI=1S/C22H20N8O2/c1-15(31)9-11-24-22(32)17-7-5-16(6-8-17)12-27-29-20-18-13-28-30(21(18)26-14-25-20)19-4-2-3-10-23-19/h2-8,10,13-14H,9,11-12H2,1H3,(H,24,32)/b29-27+
InChIKeySSPFIBHWSPWSBI-ORIPQNMZSA-N
XLogP3.20
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide 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

4-[[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]benzoic acid
CID 91340645
4-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108793390
3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 84818542
N-(2-aminoethyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793385
1-pyridin-2-yl-N-(1-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56730155
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
4-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 119352538
5-methyl-N-octyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793376
4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-2-N-phenyl-7-N-propylnaphthalene-2,7-dicarboxamide
CID 163859214
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide
CID 10254271

Frequently Asked Questions

What is the IUPAC name of N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide?
The IUPAC name of N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide (CID 90967064) is N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide.
What is the SMILES notation for N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide?
The canonical SMILES for N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide is CC(=O)CCNC(=O)c1ccc(C/N=N/c2ncnc3c2cnn3-c2ccccn2)cc1.
What is the InChIKey of N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide?
The InChIKey is SSPFIBHWSPWSBI-ORIPQNMZSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-15(31)9-11-24-22(32)17-7-5-16(6-8-17)12-27-29-20-18-13-28-30(21(18)26-14-25-20)19-4-2-3-10-23-19/h2-8,10,13-14H,9,11-12H2,1H3,(H,24,32)/b29-27+.
What are the key properties of N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide?
N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide has a molecular weight of 428.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobutyl)-4-[[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]benzamide is sourced from PubChem (CID 90967064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).