N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide

C26H23FN6O2 — CID 167247665

About N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide

N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide (PubChem CID 167247665) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
• PubChem CID: 167247665
• Molecular Formula: C26H23FN6O2
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(C)c1
• InChI: InChI=1S/C26H23FN6O2/c1-14(2)25(34)33-18-6-7-19(15(3)11-18)23-22(24(28)31-13-30-23)17-5-8-21(20(27)12-17)35-26-29-10-9-16(4)32-26/h5-13H,1H2,2-4H3,(H,33,34)(H2,28,30,31)
• InChIKey: ZNBVQHCSXAALEN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 115.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide (CID 167247665) is N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(C)c1.

What is the InChIKey of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?

The InChIKey is ZNBVQHCSXAALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-14(2)25(34)33-18-6-7-19(15(3)11-18)23-22(24(28)31-13-30-23)17-5-8-21(20(27)12-17)35-26-29-10-9-16(4)32-26/h5-13H,1H2,2-4H3,(H,33,34)(H2,28,30,31).

What are the key properties of N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide?

N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 470.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 167247665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).