(2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C38H37FN6O4 — CID 146182117

About (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

(2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146182117) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• PubChem CID: 146182117
• Molecular Formula: C38H37FN6O4
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.29
• IUPAC Name: (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• SMILES: COc1cc2c(Nc3ccc(NC(=O)[C@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h3-13,18-20,23-24,35H,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)/t35-/m0/s1
• InChIKey: GOHVFUOAZCLZMV-DHUJRADRSA-N
• XLogP: 6.58
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The IUPAC name of (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146182117) is (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The canonical SMILES for (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2c(Nc3ccc(NC(=O)[C@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.

What is the InChIKey of (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The InChIKey is GOHVFUOAZCLZMV-DHUJRADRSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h3-13,18-20,23-24,35H,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)/t35-/m0/s1.

What are the key properties of (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

(2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 660.75 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 146182117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).