N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine

C30H30Br2N10O5 — CID 157461119

About N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine

N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine (PubChem CID 157461119) has the molecular formula C30H30Br2N10O5 and a molecular weight of 770.44 g/mol. Its IUPAC name is N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine
• PubChem CID: 157461119
• Molecular Formula: C30H30Br2N10O5
• Molecular Weight: 770.44 g/mol
• Exact Mass: 768.08
• IUPAC Name: N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine
• SMILES: COCc1cccc(N)c1N.COCc1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N.O=C(O)c1[nH]nc2ncc(Br)cc12
• InChI: InChI=1S/C15H14BrN5O2.C8H12N2O.C7H4BrN3O2/c1-23-7-8-3-2-4-11(12(8)17)19-15(22)13-10-5-9(16)6-18-14(10)21-20-13;1-11-5-6-3-2-4-7(9)8(6)10;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h2-6H,7,17H2,1H3,(H,19,22)(H,18,20,21);2-4H,5,9-10H2,1H3;1-2H,(H,12,13)(H,9,10,11)
• InChIKey: BTXVRKJSQMKIFL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 246.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	770.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine?

The IUPAC name of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine (CID 157461119) is N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine.

What is the SMILES notation for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine?

The canonical SMILES for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine is COCc1cccc(N)c1N.COCc1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N.O=C(O)c1[nH]nc2ncc(Br)cc12.

What is the InChIKey of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine?

The InChIKey is BTXVRKJSQMKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2.C8H12N2O.C7H4BrN3O2/c1-23-7-8-3-2-4-11(12(8)17)19-15(22)13-10-5-9(16)6-18-14(10)21-20-13;1-11-5-6-3-2-4-7(9)8(6)10;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h2-6H,7,17H2,1H3,(H,19,22)(H,18,20,21);2-4H,5,9-10H2,1H3;1-2H,(H,12,13)(H,9,10,11).

What are the key properties of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine?

N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine has a molecular weight of 770.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(methoxymethyl)benzene-1,2-diamine is sourced from PubChem (CID 157461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).