N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

C₃₂H₃₃FN₆O₂ — CID 58396321

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58396321) has the molecular formula C₃₂H₃₃FN₆O₂ and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• PubChem CID: 58396321
• Molecular Formula: C₃₂H₃₃FN₆O₂
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• SMILES: C#Cc1ccc(N(C)CCCN(C)C)c(NC(=O)c2cc(Oc3ncccc3-c3ccnc(CC)n3)ccc2F)c1
• InChI: InChI=1S/C32H33FN6O2/c1-6-22-11-14-29(39(5)19-9-18-38(3)4)28(20-22)37-31(40)25-21-23(12-13-26(25)33)41-32-24(10-8-16-35-32)27-15-17-34-30(7-2)36-27/h1,8,10-17,20-21H,7,9,18-19H2,2-5H3,(H,37,40)
• InChIKey: HHYSMICIUCDSSB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58396321) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

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

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

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

The InChIKey is HHYSMICIUCDSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-6-22-11-14-29(39(5)19-9-18-38(3)4)28(20-22)37-31(40)25-21-23(12-13-26(25)33)41-32-24(10-8-16-35-32)27-15-17-34-30(7-2)36-27/h1,8,10-17,20-21H,7,9,18-19H2,2-5H3,(H,37,40).

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

N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 552.65 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-ethynylphenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58396321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58396321 — identifiers, structure, computed properties (public domain)

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