4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H30ClFN6O4 — CID 46208482

About 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208482) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 46208482
• Molecular Formula: C28H30ClFN6O4
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1
• InChI: InChI=1S/C28H30ClFN6O4/c1-15-17-6-5-7-22(24(17)27(38)36(15)3)40-26-19(29)14-31-28(34-26)33-21-13-20(30)18(12-23(21)39-4)25(37)32-16-8-10-35(2)11-9-16/h5-7,12-16H,8-11H2,1-4H3,(H,32,37)(H,31,33,34)/t15-/m1/s1
• InChIKey: IVXCWCSBZZYDLM-OAHLLOKOSA-N
• XLogP: 4.78
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208482) is 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@@H]3C)n1.

What is the InChIKey of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is IVXCWCSBZZYDLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-15-17-6-5-7-22(24(17)27(38)36(15)3)40-26-19(29)14-31-28(34-26)33-21-13-20(30)18(12-23(21)39-4)25(37)32-16-8-10-35(2)11-9-16/h5-7,12-16H,8-11H2,1-4H3,(H,32,37)(H,31,33,34)/t15-/m1/s1.

What are the key properties of 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 569.04 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[[(1R)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).