3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C22H21N5O2 — CID 25145199

IUPAC3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(N)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H21N5O2/c1-27(2)22(28)14-6-4-5-13(9-14)15-10-18-20(25-26-21(18)24-12-15)17-8-7-16(23)11-19(17)29-3/h4-12H,23H2,1-3H3,(H,24,25,26)
InChIKeyAHQLWGRVIACSOT-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.58
Rot. Bonds4

About 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25145199) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25145199
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(N)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H21N5O2/c1-27(2)22(28)14-6-4-5-13(9-14)15-10-18-20(25-26-21(18)24-12-15)17-8-7-16(23)11-19(17)29-3/h4-12H,23H2,1-3H3,(H,24,25,26)
InChIKeyAHQLWGRVIACSOT-UHFFFAOYSA-N
XLogP3.58
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25145199) is 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1cc(N)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is AHQLWGRVIACSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27(2)22(28)14-6-4-5-13(9-14)15-10-18-20(25-26-21(18)24-12-15)17-8-7-16(23)11-19(17)29-3/h4-12H,23H2,1-3H3,(H,24,25,26).
What are the key properties of 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25145199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).