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

C29H34ClFN6O5 — CID 91487960

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

4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide (PubChem CID 91487960) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-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-(3-methoxy-1-methylpiperidin-4-yl)benzamide
• PubChem CID: 91487960
• Molecular Formula: C29H34ClFN6O5
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.23
• IUPAC Name: 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
• SMILES: CCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4OC)cc3OC)ncc2Cl)c1C(=O)NC
• InChI: InChI=1S/C29H34ClFN6O5/c1-6-16-8-7-9-22(25(16)27(39)32-2)42-28-18(30)14-33-29(36-28)35-21-13-19(31)17(12-23(21)40-4)26(38)34-20-10-11-37(3)15-24(20)41-5/h7-9,12-14,20,24H,6,10-11,15H2,1-5H3,(H,32,39)(H,34,38)(H,33,35,36)
• InChIKey: JQRYMEKGLFEBRB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-methoxy-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-(3-methoxy-1-methylpiperidin-4-yl)benzamide (CID 91487960) is 4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-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-(3-methoxy-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-(3-methoxy-1-methylpiperidin-4-yl)benzamide is CCc1cccc(Oc2nc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4OC)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-(3-methoxy-1-methylpiperidin-4-yl)benzamide?

The InChIKey is JQRYMEKGLFEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O5/c1-6-16-8-7-9-22(25(16)27(39)32-2)42-28-18(30)14-33-29(36-28)35-21-13-19(31)17(12-23(21)40-4)26(38)34-20-10-11-37(3)15-24(20)41-5/h7-9,12-14,20,24H,6,10-11,15H2,1-5H3,(H,32,39)(H,34,38)(H,33,35,36).

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

4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide has a molecular weight of 601.08 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-methoxy-1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 91487960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).