N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide

C21H19N7O2 — CID 91461367

IUPACN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+
InChIKeyKTLAYOWTXIDREE-SOYKGTTHSA-N
MW401.43 g/mol
LogP4.07
Rot. Bonds6

About N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide

N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide (PubChem CID 91461367) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
PubChem CID91461367
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+
InChIKeyKTLAYOWTXIDREE-SOYKGTTHSA-N
XLogP4.07
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide 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

2,4-Disubstituted Pyrimidine 2f
CID 5329419
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Sdccggsk-0000152.P001
CID 11163861
N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646630
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
CID 71452170
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
Sdccggsk-0000007.P001
CID 9604943
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea
CID 45488034
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide (CID 91461367) is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1.
What is the InChIKey of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The InChIKey is KTLAYOWTXIDREE-SOYKGTTHSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+.
What are the key properties of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 91461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).