3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide

C23H22N12O2 — CID 137054232

About 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide

3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 137054232) has the molecular formula C23H22N12O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide
• PubChem CID: 137054232
• Molecular Formula: C23H22N12O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide
• SMILES: [H]/N=N/NC(=O)c1cncc2c1nc(-c1[nH]nc3ncc(-c4cncc(NC(=O)CC(C)C)c4)cc13)n2N
• InChI: InChI=1S/C23H22N12O2/c1-11(2)3-18(36)29-14-4-12(6-26-8-14)13-5-15-20(31-32-21(15)28-7-13)22-30-19-16(23(37)33-34-24)9-27-10-17(19)35(22)25/h4-11H,3,25H2,1-2H3,(H,29,36)(H2,24,33,37)(H,28,31,32)
• InChIKey: IDINWAMQRYGFPI-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 205.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide?

The IUPAC name of 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide (CID 137054232) is 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide.

What is the SMILES notation for 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide?

The canonical SMILES for 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide is [H]/N=N/NC(=O)c1cncc2c1nc(-c1[nH]nc3ncc(-c4cncc(NC(=O)CC(C)C)c4)cc13)n2N.

What is the InChIKey of 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide?

The InChIKey is IDINWAMQRYGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N12O2/c1-11(2)3-18(36)29-14-4-12(6-26-8-14)13-5-15-20(31-32-21(15)28-7-13)22-30-19-16(23(37)33-34-24)9-27-10-17(19)35(22)25/h4-11H,3,25H2,1-2H3,(H,29,36)(H2,24,33,37)(H,28,31,32).

What are the key properties of 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide?

3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-diazenyl-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 137054232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).