3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide

C21H20N6O2 — CID 52948848

IUPAC3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2nc(Nc3cccc(OC)c3)c3cnn(C)c3n2)c1
InChIInChI=1S/C21H20N6O2/c1-22-21(28)14-7-4-6-13(10-14)18-25-19(17-12-23-27(2)20(17)26-18)24-15-8-5-9-16(11-15)29-3/h4-12H,1-3H3,(H,22,28)(H,24,25,26)
InChIKeySONGRKPPTQGLQE-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.14
Rot. Bonds5

About 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide

3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide (PubChem CID 52948848) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide
PubChem CID52948848
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2nc(Nc3cccc(OC)c3)c3cnn(C)c3n2)c1
InChIInChI=1S/C21H20N6O2/c1-22-21(28)14-7-4-6-13(10-14)18-25-19(17-12-23-27(2)20(17)26-18)24-15-8-5-9-16(11-15)29-3/h4-12H,1-3H3,(H,22,28)(H,24,25,26)
InChIKeySONGRKPPTQGLQE-UHFFFAOYSA-N
XLogP3.14
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-fluorobenzamide
CID 57708566
CID 75202872
CID 75202872
US11866405, Example 22
CID 163396268
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895692
Pyrazolopyrimidine derivative 56
CID 90725181

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide (CID 52948848) is 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2nc(Nc3cccc(OC)c3)c3cnn(C)c3n2)c1.
What is the InChIKey of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide?
The InChIKey is SONGRKPPTQGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-22-21(28)14-7-4-6-13(10-14)18-25-19(17-12-23-27(2)20(17)26-18)24-15-8-5-9-16(11-15)29-3/h4-12H,1-3H3,(H,22,28)(H,24,25,26).
What are the key properties of 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide?
3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide has a molecular weight of 388.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 52948848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).