N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C28H26F3N5O3 — CID 121360757

About N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 121360757) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 121360757
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C#CC(=O)N(CCF)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C28H26F3N5O3/c1-3-24(37)36(9-8-29)10-11-39-26-25(33-15-34-27(26)32)21-13-19(30)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)31)17-4-5-17/h1,6-7,12-15,17H,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
• InChIKey: JXJOVPPIRSWEAU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 121360757) is N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C#CC(=O)N(CCF)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is JXJOVPPIRSWEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-3-24(37)36(9-8-29)10-11-39-26-25(33-15-34-27(26)32)21-13-19(30)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)31)17-4-5-17/h1,6-7,12-15,17H,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34).

What are the key properties of N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 537.54 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 121360757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).