(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide

C24H23BrClN7O — CID 171089665

About (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide (PubChem CID 171089665) has the molecular formula C24H23BrClN7O and a molecular weight of 540.85 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide
• PubChem CID: 171089665
• Molecular Formula: C24H23BrClN7O
• Molecular Weight: 540.85 g/mol
• Exact Mass: 539.08
• IUPAC Name: (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide
• SMILES: Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cn2c(Cl)c(Br)ccc2n1)=C/N
• InChI: InChI=1S/C24H23BrClN7O/c1-13-7-18-17(5-6-30-23(18)28)14(2)19(13)11-31-24(34)15(8-27)9-29-10-16-12-33-21(32-16)4-3-20(25)22(33)26/h3-9,12H,10-11,27H2,1-2H3,(H2,28,30)(H,31,34)/b15-8+,29-9+
• InChIKey: HYTKATIBAXKJAU-GKXCJFSVSA-N
• XLogP: 4.23
• TPSA: 123.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.85
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?

The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide (CID 171089665) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cn2c(Cl)c(Br)ccc2n1)=C/N.

What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?

The InChIKey is HYTKATIBAXKJAU-GKXCJFSVSA-N. The full InChI is InChI=1S/C24H23BrClN7O/c1-13-7-18-17(5-6-30-23(18)28)14(2)19(13)11-31-24(34)15(8-27)9-29-10-16-12-33-21(32-16)4-3-20(25)22(33)26/h3-9,12H,10-11,27H2,1-2H3,(H2,28,30)(H,31,34)/b15-8+,29-9+.

What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide has a molecular weight of 540.85 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171089665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).