tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H33ClF5N7O3S — CID 176641439

About tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176641439) has the molecular formula C33H33ClF5N7O3S and a molecular weight of 738.18 g/mol. Its IUPAC name is tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176641439
• Molecular Formula: C33H33ClF5N7O3S
• Molecular Weight: 738.18 g/mol
• Exact Mass: 737.20
• IUPAC Name: tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2(F)CCC1(F)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4csc5ncnc(Cl)c45)c(F)cc13)C2
• InChI: InChI=1S/C33H33ClF5N7O3S/c1-30(2,3)49-29(47)46-32(38)6-7-33(46,39)14-44(13-32)26-18-9-20(36)21(19-12-50-27-22(19)25(34)40-16-41-27)23(37)24(18)42-28(43-26)48-15-31-5-4-8-45(31)11-17(35)10-31/h9,12,16-17H,4-8,10-11,13-15H2,1-3H3/t17-,31+,32?,33?/m1/s1
• InChIKey: FOBAEKOLTNWVTR-DGMGLPQMSA-N
• XLogP: 7.37
• TPSA: 96.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.18
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176641439) is tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2(F)CCC1(F)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4csc5ncnc(Cl)c45)c(F)cc13)C2.

What is the InChIKey of tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is FOBAEKOLTNWVTR-DGMGLPQMSA-N. The full InChI is InChI=1S/C33H33ClF5N7O3S/c1-30(2,3)49-29(47)46-32(38)6-7-33(46,39)14-44(13-32)26-18-9-20(36)21(19-12-50-27-22(19)25(34)40-16-41-27)23(37)24(18)42-28(43-26)48-15-31-5-4-8-45(31)11-17(35)10-31/h9,12,16-17H,4-8,10-11,13-15H2,1-3H3/t17-,31+,32?,33?/m1/s1.

What are the key properties of tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 738.18 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(4-chlorothieno[2,3-d]pyrimidin-5-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176641439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).