(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide

C24H23ClF2N4O4S — CID 53325551

About (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide (PubChem CID 53325551) has the molecular formula C24H23ClF2N4O4S and a molecular weight of 536.99 g/mol. Its IUPAC name is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide
• PubChem CID: 53325551
• Molecular Formula: C24H23ClF2N4O4S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.11
• IUPAC Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide
• SMILES: Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCS(C)(=O)=O
• InChI: InChI=1S/C24H23ClF2N4O4S/c1-15-19(12-21(27)24(32)28-8-9-36(2,33)34)23(30-14-29-15)31-18-6-7-22(20(25)11-18)35-13-16-4-3-5-17(26)10-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,28,32)(H,29,30,31)/b21-12-
• InChIKey: YLFPZRPXZQPKNI-MTJSOVHGSA-N
• XLogP: 4.37
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.37
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 (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide (CID 53325551) is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCS(C)(=O)=O.

What is the InChIKey of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide?

The InChIKey is YLFPZRPXZQPKNI-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4S/c1-15-19(12-21(27)24(32)28-8-9-36(2,33)34)23(30-14-29-15)31-18-6-7-22(20(25)11-18)35-13-16-4-3-5-17(26)10-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,28,32)(H,29,30,31)/b21-12-.

What are the key properties of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide?

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide has a molecular weight of 536.99 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-methylsulfonylethyl)prop-2-enamide is sourced from PubChem (CID 53325551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).