ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate

C37H51FN6O9S — CID 171740376

About ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate

ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate (PubChem CID 171740376) has the molecular formula C37H51FN6O9S and a molecular weight of 774.91 g/mol. Its IUPAC name is ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate
• PubChem CID: 171740376
• Molecular Formula: C37H51FN6O9S
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.34
• IUPAC Name: ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate
• SMILES: CCOC(=O)COC(C)(C)C1CCN(Cc2cc(F)cc3c(-c4cnc(OC)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
• InChI: InChI=1S/C37H51FN6O9S/c1-9-51-30(45)23-52-37(5,6)26-10-12-42(13-11-26)22-25-18-27(38)20-28-31(40-34(41-32(25)28)43-14-16-50-17-15-43)24-19-29(33(49-7)39-21-24)44(54(8,47)48)35(46)53-36(2,3)4/h18-21,26H,9-17,22-23H2,1-8H3
• InChIKey: JPCUJGOVNNSTFK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 162.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate?

The IUPAC name of ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate (CID 171740376) is ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate.

What is the SMILES notation for ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate?

The canonical SMILES for ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate is CCOC(=O)COC(C)(C)C1CCN(Cc2cc(F)cc3c(-c4cnc(OC)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.

What is the InChIKey of ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate?

The InChIKey is JPCUJGOVNNSTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN6O9S/c1-9-51-30(45)23-52-37(5,6)26-10-12-42(13-11-26)22-25-18-27(38)20-28-31(40-34(41-32(25)28)43-14-16-50-17-15-43)24-19-29(33(49-7)39-21-24)44(54(8,47)48)35(46)53-36(2,3)4/h18-21,26H,9-17,22-23H2,1-8H3.

What are the key properties of ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate?

ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate has a molecular weight of 774.91 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[1-[[6-fluoro-4-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetate is sourced from PubChem (CID 171740376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).