4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

C15H18Br2N8O4 — CID 22120479

About 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (PubChem CID 22120479) has the molecular formula C15H18Br2N8O4 and a molecular weight of 534.17 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.

Molecular Properties

• Compound Name: 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
• PubChem CID: 22120479
• Molecular Formula: C15H18Br2N8O4
• Molecular Weight: 534.17 g/mol
• Exact Mass: 531.98
• IUPAC Name: 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
• SMILES: Br.Br.NC(N)=NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1[N+](=O)[O-].O
• InChI: InChI=1S/C15H14N8O3.2BrH.H2O/c16-15(17)19-6-9-2-1-8(5-12(9)23(25)26)14(24)21-11-3-4-18-13-10(11)7-20-22-13;;;/h1-5,7H,6H2,(H4,16,17,19)(H2,18,20,21,22,24);2*1H;1H2
• InChIKey: SXJWHQWZQBERAA-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 209.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.17
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The IUPAC name of 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (CID 22120479) is 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.

What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is Br.Br.NC(N)=NCc1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1[N+](=O)[O-].O.

What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

The InChIKey is SXJWHQWZQBERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O3.2BrH.H2O/c16-15(17)19-6-9-2-1-8(5-12(9)23(25)26)14(24)21-11-3-4-18-13-10(11)7-20-22-13;;;/h1-5,7H,6H2,(H4,16,17,19)(H2,18,20,21,22,24);2*1H;1H2.

What are the key properties of 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?

4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide has a molecular weight of 534.17 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(diaminomethylideneamino)methyl]-3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is sourced from PubChem (CID 22120479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).