N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide

C28H28F3N5O3 — CID 140906526

About N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide

N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide (PubChem CID 140906526) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide
• PubChem CID: 140906526
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide
• SMILES: C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2c(F)cc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C28H28F3N5O3/c1-4-23(37)36(5-2)8-9-39-26-25(33-14-34-27(26)32)19-12-18(29)13-22(15(19)3)35-28(38)24-20(30)10-17(11-21(24)31)16-6-7-16/h4,10-14,16H,1,5-9H2,2-3H3,(H,35,38)(H2,32,33,34)
• InChIKey: DYLRWIHCWBLLBU-UHFFFAOYSA-N
• XLogP: 4.99
• 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	539.56
LogP ≤ 5	4.99
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 N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide (CID 140906526) is N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide is C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2c(F)cc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide?

The InChIKey is DYLRWIHCWBLLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-4-23(37)36(5-2)8-9-39-26-25(33-14-34-27(26)32)19-12-18(29)13-22(15(19)3)35-28(38)24-20(30)10-17(11-21(24)31)16-6-7-16/h4,10-14,16H,1,5-9H2,2-3H3,(H,35,38)(H2,32,33,34).

What are the key properties of N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide?

N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide has a molecular weight of 539.56 g/mol, XLogP of 4.99, 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-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2,6-difluorobenzamide is sourced from PubChem (CID 140906526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).