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

C27H28ClFN6O6 — CID 134301305

About 4-[[5-chloro-4-[(2-methoxy-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-[(2-methoxy-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 134301305) has the molecular formula C27H28ClFN6O6 and a molecular weight of 587.01 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(2-methoxy-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-[(2-methoxy-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: 134301305
• Molecular Formula: C27H28ClFN6O6
• Molecular Weight: 587.01 g/mol
• Exact Mass: 586.17
• IUPAC Name: 4-[[5-chloro-4-[(2-methoxy-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(OC)C3)n1
• InChI: InChI=1S/C27H28ClFN6O6/c1-38-21-9-15(24(36)32-18-7-8-30-12-22(18)39-2)17(29)10-19(21)33-27-31-11-16(28)25(34-27)41-20-6-4-5-14-13-35(40-3)26(37)23(14)20/h4-6,9-11,18,22,30H,7-8,12-13H2,1-3H3,(H,32,36)(H,31,33,34)/t18-,22+/m1/s1
• InChIKey: ROPKZSWSDPWUGO-GCJKJVERSA-N
• XLogP: 3.44
• TPSA: 136.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.01
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(2-methoxy-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-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide (CID 134301305) is 4-[[5-chloro-4-[(2-methoxy-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-[(2-methoxy-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-[(2-methoxy-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(OC)C3)n1.

What is the InChIKey of 4-[[5-chloro-4-[(2-methoxy-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 ROPKZSWSDPWUGO-GCJKJVERSA-N. The full InChI is InChI=1S/C27H28ClFN6O6/c1-38-21-9-15(24(36)32-18-7-8-30-12-22(18)39-2)17(29)10-19(21)33-27-31-11-16(28)25(34-27)41-20-6-4-5-14-13-35(40-3)26(37)23(14)20/h4-6,9-11,18,22,30H,7-8,12-13H2,1-3H3,(H,32,36)(H,31,33,34)/t18-,22+/m1/s1.

What are the key properties of 4-[[5-chloro-4-[(2-methoxy-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-[(2-methoxy-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 587.01 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[(2-methoxy-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 134301305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).