2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide

C29H28FN5O2 — CID 166774219

About 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide

2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 166774219) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 166774219
• Molecular Formula: C29H28FN5O2
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.22
• IUPAC Name: 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=C(C(=O)Nc1ccc(Oc2ccccc2F)nc1)c1cc(-c2cncc(CN(C)C)c2)ccc1NC
• InChI: InChI=1S/C29H28FN5O2/c1-19(29(36)34-23-10-12-28(33-17-23)37-27-8-6-5-7-25(27)30)24-14-21(9-11-26(24)31-2)22-13-20(15-32-16-22)18-35(3)4/h5-17,31H,1,18H2,2-4H3,(H,34,36)
• InChIKey: BIRXDLHBRXYLEU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.83
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 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide (CID 166774219) is 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide is C=C(C(=O)Nc1ccc(Oc2ccccc2F)nc1)c1cc(-c2cncc(CN(C)C)c2)ccc1NC.

What is the InChIKey of 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is BIRXDLHBRXYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-19(29(36)34-23-10-12-28(33-17-23)37-27-8-6-5-7-25(27)30)24-14-21(9-11-26(24)31-2)22-13-20(15-32-16-22)18-35(3)4/h5-17,31H,1,18H2,2-4H3,(H,34,36).

What are the key properties of 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide?

2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 497.57 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 166774219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).