ZJKBGLKCNNVECZ-UHFFFAOYSA-N

C₂₇H₂₂ClN₉O₃ — CID 86596025

About ZJKBGLKCNNVECZ-UHFFFAOYSA-N

ZJKBGLKCNNVECZ-UHFFFAOYSA-N (PubChem CID 86596025) has the molecular formula C₂₇H₂₂ClN₉O₃ and a molecular weight of 555.99 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: ZJKBGLKCNNVECZ-UHFFFAOYSA-N
• PubChem CID: 86596025
• Molecular Formula: C₂₇H₂₂ClN₉O₃
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride
• SMILES: Cl.NC(N)=NC(=O)c1cn(-c2ccccn2)c2ncccc12.O=C(O)c1cn(-c2ccccn2)c2ncccc12
• InChI: InChI=1S/C14H12N6O.C13H9N3O2.ClH/c15-14(16)19-13(21)10-8-20(11-5-1-2-6-17-11)12-9(10)4-3-7-18-12;17-13(18)10-8-16(11-5-1-2-6-14-11)12-9(10)4-3-7-15-12;/h1-8H,(H4,15,16,19,21);1-8H,(H,17,18);1H
• InChIKey: ZJKBGLKCNNVECZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 180.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZJKBGLKCNNVECZ-UHFFFAOYSA-N?

The IUPAC name of ZJKBGLKCNNVECZ-UHFFFAOYSA-N (CID 86596025) is N-(diaminomethylidene)-1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide;1-pyridin-2-ylpyrrolo[2,3-b]pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for ZJKBGLKCNNVECZ-UHFFFAOYSA-N?

The canonical SMILES for ZJKBGLKCNNVECZ-UHFFFAOYSA-N is Cl.NC(N)=NC(=O)c1cn(-c2ccccn2)c2ncccc12.O=C(O)c1cn(-c2ccccn2)c2ncccc12.

What is the InChIKey of ZJKBGLKCNNVECZ-UHFFFAOYSA-N?

The InChIKey is ZJKBGLKCNNVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O.C13H9N3O2.ClH/c15-14(16)19-13(21)10-8-20(11-5-1-2-6-17-11)12-9(10)4-3-7-18-12;17-13(18)10-8-16(11-5-1-2-6-14-11)12-9(10)4-3-7-15-12;/h1-8H,(H4,15,16,19,21);1-8H,(H,17,18);1H.

What are the key properties of ZJKBGLKCNNVECZ-UHFFFAOYSA-N?

ZJKBGLKCNNVECZ-UHFFFAOYSA-N has a molecular weight of 555.99 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ZJKBGLKCNNVECZ-UHFFFAOYSA-N is sourced from PubChem (CID 86596025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86596025 — identifiers, structure, computed properties (public domain)

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