N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

C31H32FN7O2 — CID 58588173

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 58588173) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
• PubChem CID: 58588173
• Molecular Formula: C31H32FN7O2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
• SMILES: C#Cc1ccc(N(C)CCCN(C)C)c(NC(=O)c2cc(Oc3ncccc3-c3ccnc(NC)n3)ccc2F)c1
• InChI: InChI=1S/C31H32FN7O2/c1-6-21-10-13-28(39(5)18-8-17-38(3)4)27(19-21)36-29(40)24-20-22(11-12-25(24)32)41-30-23(9-7-15-34-30)26-14-16-35-31(33-2)37-26/h1,7,9-16,19-20H,8,17-18H2,2-5H3,(H,36,40)(H,33,35,37)
• InChIKey: QWSGDVWWJLYCTD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (CID 58588173) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is C#Cc1ccc(N(C)CCCN(C)C)c(NC(=O)c2cc(Oc3ncccc3-c3ccnc(NC)n3)ccc2F)c1.

What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

The InChIKey is QWSGDVWWJLYCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-6-21-10-13-28(39(5)18-8-17-38(3)4)27(19-21)36-29(40)24-20-22(11-12-25(24)32)41-30-23(9-7-15-34-30)26-14-16-35-31(33-2)37-26/h1,7,9-16,19-20H,8,17-18H2,2-5H3,(H,36,40)(H,33,35,37).

What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?

N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 553.64 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58588173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).