tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate

C36H41F2N7O3S — CID 178153039

About tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate

tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate (PubChem CID 178153039) has the molecular formula C36H41F2N7O3S and a molecular weight of 689.83 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
• PubChem CID: 178153039
• Molecular Formula: C36H41F2N7O3S
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.30
• IUPAC Name: tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
• SMILES: Cc1cc2c(N3CCNC[C@@H]3C)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1ccc(F)c2sc(NC(=O)OC(C)(C)C)c(C#N)c12
• InChI: InChI=1S/C36H41F2N7O3S/c1-20-16-23-29(41-33(42-31(23)45-15-12-40-18-21(45)2)47-19-36-10-6-13-44(36)14-7-11-36)28(38)26(20)22-8-9-25(37)30-27(22)24(17-39)32(49-30)43-34(46)48-35(3,4)5/h8-9,16,21,40H,6-7,10-15,18-19H2,1-5H3,(H,43,46)/t21-/m0/s1
• InChIKey: HVULUVRYCMPUEN-NRFANRHFSA-N
• XLogP: 7.12
• TPSA: 115.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate (CID 178153039) is tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate is Cc1cc2c(N3CCNC[C@@H]3C)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1ccc(F)c2sc(NC(=O)OC(C)(C)C)c(C#N)c12.

What is the InChIKey of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?

The InChIKey is HVULUVRYCMPUEN-NRFANRHFSA-N. The full InChI is InChI=1S/C36H41F2N7O3S/c1-20-16-23-29(41-33(42-31(23)45-15-12-40-18-21(45)2)47-19-36-10-6-13-44(36)14-7-11-36)28(38)26(20)22-8-9-25(37)30-27(22)24(17-39)32(49-30)43-34(46)48-35(3,4)5/h8-9,16,21,40H,6-7,10-15,18-19H2,1-5H3,(H,43,46)/t21-/m0/s1.

What are the key properties of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate has a molecular weight of 689.83 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 178153039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).