3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C24H24ClN5O2 — CID 123355933

About 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123355933) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123355933
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CN(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2ccc(N)nc2)O3)nc1
• InChI: InChI=1S/C24H24ClN5O2/c1-30(2)18-5-6-21(27-13-18)16-9-17-10-19(32-24(17)20(25)11-16)14-29-23(31)8-4-15-3-7-22(26)28-12-15/h3-9,11-13,19H,10,14H2,1-2H3,(H2,26,28)(H,29,31)
• InChIKey: FEYYJAKPIWJEHG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123355933) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is CN(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C=Cc2ccc(N)nc2)O3)nc1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is FEYYJAKPIWJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-30(2)18-5-6-21(27-13-18)16-9-17-10-19(32-24(17)20(25)11-16)14-29-23(31)8-4-15-3-7-22(26)28-12-15/h3-9,11-13,19H,10,14H2,1-2H3,(H2,26,28)(H,29,31).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 449.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123355933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).