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

C28H27F2N5O3 — CID 168739588

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

N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide (PubChem CID 168739588) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide
• PubChem CID: 168739588
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide
• SMILES: CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2cccc(C3CC3)c2F)c1C
• InChI: InChI=1S/C28H27F2N5O3/c1-4-6-23(36)35(3)11-12-38-26-25(32-15-33-27(26)31)21-13-18(29)14-22(16(21)2)34-28(37)20-8-5-7-19(24(20)30)17-9-10-17/h5,7-8,13-15,17H,9-12H2,1-3H3,(H,34,37)(H2,31,32,33)
• InChIKey: WTDMFMNMKPTMDR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.30
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-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide (CID 168739588) is N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide.

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

The canonical SMILES for N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide is CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2cccc(C3CC3)c2F)c1C.

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

The InChIKey is WTDMFMNMKPTMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-4-6-23(36)35(3)11-12-38-26-25(32-15-33-27(26)31)21-13-18(29)14-22(16(21)2)34-28(37)20-8-5-7-19(24(20)30)17-9-10-17/h5,7-8,13-15,17H,9-12H2,1-3H3,(H,34,37)(H2,31,32,33).

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

N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide has a molecular weight of 519.55 g/mol, XLogP of 4.30, 8 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-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 168739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).