N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide

C26H22Cl2N6O — CID 134178358

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide (PubChem CID 134178358) has the molecular formula C26H22Cl2N6O and a molecular weight of 505.41 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 134178358
• Molecular Formula: C26H22Cl2N6O
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.12
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide
• SMILES: Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(Cl)cc12
• InChI: InChI=1S/C26H22Cl2N6O/c1-14-5-25(29)33-15(2)20(14)10-32-26(35)21-13-34(23-11-31-24(28)8-19(21)23)12-16-3-4-22-17(6-16)7-18(27)9-30-22/h3-9,11,13H,10,12H2,1-2H3,(H2,29,33)(H,32,35)
• InChIKey: VSUOKEQGVUESPJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide (CID 134178358) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(Cl)cc12.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide?

The InChIKey is VSUOKEQGVUESPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O/c1-14-5-25(29)33-15(2)20(14)10-32-26(35)21-13-34(23-11-31-24(28)8-19(21)23)12-16-3-4-22-17(6-16)7-18(27)9-30-22/h3-9,11,13H,10,12H2,1-2H3,(H2,29,33)(H,32,35).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 505.41 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 134178358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).