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

IUPACethyl 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
SMILESCCOC(=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
InChIInChI=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
InChIKeyJPCUJGOVNNSTFK-UHFFFAOYSA-N
MW774.91 g/mol
LogP4.95
Rot. Bonds12

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 Nameethyl 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 CID171740376
Molecular FormulaC37H51FN6O9S
Molecular Weight774.91 g/mol
Exact Mass774.34
IUPAC Nameethyl 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
SMILESCCOC(=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
InChIInChI=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
InChIKeyJPCUJGOVNNSTFK-UHFFFAOYSA-N
XLogP4.95
TPSA162.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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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).