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

C28H30ClFN6O5 — CID 134301414

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

4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide (PubChem CID 134301414) has the molecular formula C28H30ClFN6O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
• PubChem CID: 134301414
• Molecular Formula: C28H30ClFN6O5
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.20
• IUPAC Name: 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
• SMILES: COc1cc(C(=O)N[C@@H]2CCNC[C@@H]2OC)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@H]3C)n1
• InChI: InChI=1S/C28H30ClFN6O5/c1-14-15-6-5-7-21(24(15)27(38)36(14)2)41-26-17(29)12-32-28(35-26)34-20-11-18(30)16(10-22(20)39-3)25(37)33-19-8-9-31-13-23(19)40-4/h5-7,10-12,14,19,23,31H,8-9,13H2,1-4H3,(H,33,37)(H,32,34,35)/t14-,19+,23-/m0/s1
• InChIKey: LGGFBQADCVBQDC-HLNIAZEUSA-N
• XLogP: 4.07
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide (CID 134301414) is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide.

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

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

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

The InChIKey is LGGFBQADCVBQDC-HLNIAZEUSA-N. The full InChI is InChI=1S/C28H30ClFN6O5/c1-14-15-6-5-7-21(24(15)27(38)36(14)2)41-26-17(29)12-32-28(35-26)34-20-11-18(30)16(10-22(20)39-3)25(37)33-19-8-9-31-13-23(19)40-4/h5-7,10-12,14,19,23,31H,8-9,13H2,1-4H3,(H,33,37)(H,32,34,35)/t14-,19+,23-/m0/s1.

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

4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide has a molecular weight of 585.04 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide is sourced from PubChem (CID 134301414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).