4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H32ClFN6O4 — CID 90839887

About 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 90839887) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 90839887
• Molecular Formula: C28H32ClFN6O4
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.22
• IUPAC Name: 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)ncc2Cl)c1C(=O)NC
• InChI: InChI=1S/C28H32ClFN6O4/c1-5-16-7-6-8-22(24(16)26(38)31-2)40-27-19(29)15-32-28(35-27)34-21-14-20(30)18(13-23(21)39-4)25(37)33-17-9-11-36(3)12-10-17/h6-8,13-15,17H,5,9-12H2,1-4H3,(H,31,38)(H,33,37)(H,32,34,35)
• InChIKey: WOUSYNSLUHBGGB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 90839887) is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)ncc2Cl)c1C(=O)NC.

What is the InChIKey of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is WOUSYNSLUHBGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-5-16-7-6-8-22(24(16)26(38)31-2)40-27-19(29)15-32-28(35-27)34-21-14-20(30)18(13-23(21)39-4)25(37)33-17-9-11-36(3)12-10-17/h6-8,13-15,17H,5,9-12H2,1-4H3,(H,31,38)(H,33,37)(H,32,34,35).

What are the key properties of 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 571.05 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 90839887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).