6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine

C22H23BrN4O — CID 58659486

About 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine

6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine (PubChem CID 58659486) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
• PubChem CID: 58659486
• Molecular Formula: C22H23BrN4O
• Molecular Weight: 439.36 g/mol
• Exact Mass: 438.11
• IUPAC Name: 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
• SMILES: Brc1ccc2c(n1)C(NCc1ccc(CNCc3ccccn3)cc1)CCO2
• InChI: InChI=1S/C22H23BrN4O/c23-21-9-8-20-22(27-21)19(10-12-28-20)26-14-17-6-4-16(5-7-17)13-24-15-18-3-1-2-11-25-18/h1-9,11,19,24,26H,10,12-15H2
• InChIKey: CEJNZIVVRKSOOA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.36
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?

The IUPAC name of 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine (CID 58659486) is 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine.

What is the SMILES notation for 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?

The canonical SMILES for 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine is Brc1ccc2c(n1)C(NCc1ccc(CNCc3ccccn3)cc1)CCO2.

What is the InChIKey of 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?

The InChIKey is CEJNZIVVRKSOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c23-21-9-8-20-22(27-21)19(10-12-28-20)26-14-17-6-4-16(5-7-17)13-24-15-18-3-1-2-11-25-18/h1-9,11,19,24,26H,10,12-15H2.

What are the key properties of 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine?

6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine has a molecular weight of 439.36 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine is sourced from PubChem (CID 58659486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).