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

C26H27F2N5O3 — CID 177364765

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

N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide (PubChem CID 177364765) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide
• PubChem CID: 177364765
• Molecular Formula: C26H27F2N5O3
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide
• SMILES: C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(CC)cc2F)c1C
• InChI: InChI=1S/C26H27F2N5O3/c1-5-16-7-8-18(20(28)11-16)26(35)32-21-13-17(27)12-19(15(21)3)23-24(25(29)31-14-30-23)36-10-9-33(4)22(34)6-2/h6-8,11-14H,2,5,9-10H2,1,3-4H3,(H,32,35)(H2,29,30,31)
• InChIKey: DGWVTNSNFZIRMD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.15
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-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide (CID 177364765) is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide.

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

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

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

The InChIKey is DGWVTNSNFZIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-5-16-7-8-18(20(28)11-16)26(35)32-21-13-17(27)12-19(15(21)3)23-24(25(29)31-14-30-23)36-10-9-33(4)22(34)6-2/h6-8,11-14H,2,5,9-10H2,1,3-4H3,(H,32,35)(H2,29,30,31).

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

N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide has a molecular weight of 495.53 g/mol, XLogP of 4.15, 9 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-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-ethyl-2-fluorobenzamide is sourced from PubChem (CID 177364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).