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

C36H44Br2N12O3 — CID 161034901

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

N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine (PubChem CID 161034901) has the molecular formula C36H44Br2N12O3 and a molecular weight of 852.64 g/mol. Its IUPAC name is N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine
• PubChem CID: 161034901
• Molecular Formula: C36H44Br2N12O3
• Molecular Weight: 852.64 g/mol
• Exact Mass: 850.20
• IUPAC Name: N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine
• SMILES: CCN(CC)Cc1cccc(N)c1N.CCN(CC)Cc1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N.O=C(O)c1[nH]nc2ncc(Br)cc12
• InChI: InChI=1S/C18H21BrN6O.C11H19N3.C7H4BrN3O2/c1-3-25(4-2)10-11-6-5-7-14(15(11)20)22-18(26)16-13-8-12(19)9-21-17(13)24-23-16;1-3-14(4-2)8-9-6-5-7-10(12)11(9)13;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h5-9H,3-4,10,20H2,1-2H3,(H,22,26)(H,21,23,24);5-7H,3-4,8,12-13H2,1-2H3;1-2H,(H,12,13)(H,9,10,11)
• InChIKey: UACXIAWQJNKEGJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 234.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	852.64
LogP ≤ 5	6.51
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-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine?

The IUPAC name of N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine (CID 161034901) is N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine.

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

The canonical SMILES for N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine is CCN(CC)Cc1cccc(N)c1N.CCN(CC)Cc1cccc(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-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine?

The InChIKey is UACXIAWQJNKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O.C11H19N3.C7H4BrN3O2/c1-3-25(4-2)10-11-6-5-7-14(15(11)20)22-18(26)16-13-8-12(19)9-21-17(13)24-23-16;1-3-14(4-2)8-9-6-5-7-10(12)11(9)13;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3/h5-9H,3-4,10,20H2,1-2H3,(H,22,26)(H,21,23,24);5-7H,3-4,8,12-13H2,1-2H3;1-2H,(H,12,13)(H,9,10,11).

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

N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine has a molecular weight of 852.64 g/mol, XLogP of 6.51, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;3-(diethylaminomethyl)benzene-1,2-diamine is sourced from PubChem (CID 161034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).