tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine

C40H50F2N8O5S — CID 164903773

About tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine

tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine (PubChem CID 164903773) has the molecular formula C40H50F2N8O5S and a molecular weight of 792.95 g/mol. Its IUPAC name is tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine
• PubChem CID: 164903773
• Molecular Formula: C40H50F2N8O5S
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.36
• IUPAC Name: tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C3(C#N)CCC3)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C35H39F2N7O5S.C5H11N/c1-33(2,3)48-31(45)42-30-40-26-19(9-10-22(36)27(26)50-30)23-21(35(18-38)11-8-12-35)17-20-25(24(23)37)39-29(47-7)41-28(20)43-13-15-44(16-14-43)32(46)49-34(4,5)6;1-6-4-2-3-5-6/h9-10,17H,8,11-16H2,1-7H3,(H,40,42,45);2-5H2,1H3
• InChIKey: FFESACQWJQJPFM-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 146.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The IUPAC name of tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine (CID 164903773) is tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine.

What is the SMILES notation for tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The canonical SMILES for tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C3(C#N)CCC3)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

The InChIKey is FFESACQWJQJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O5S.C5H11N/c1-33(2,3)48-31(45)42-30-40-26-19(9-10-22(36)27(26)50-30)23-21(35(18-38)11-8-12-35)17-20-25(24(23)37)39-29(47-7)41-28(20)43-13-15-44(16-14-43)32(46)49-34(4,5)6;1-6-4-2-3-5-6/h9-10,17H,8,11-16H2,1-7H3,(H,40,42,45);2-5H2,1H3.

What are the key properties of tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine?

tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine has a molecular weight of 792.95 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(1-cyanocyclobutyl)-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-methylpyrrolidine is sourced from PubChem (CID 164903773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).