N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C41H49ClF3N7O2SSi — CID 169126417

About N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 169126417) has the molecular formula C41H49ClF3N7O2SSi and a molecular weight of 824.49 g/mol. Its IUPAC name is N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 169126417
• Molecular Formula: C41H49ClF3N7O2SSi
• Molecular Weight: 824.49 g/mol
• Exact Mass: 823.31
• IUPAC Name: N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@@H]6C[C@H](C5)[C@H](O[Si](C)(C)C(C)(C)C)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C41H49ClF3N7O2SSi/c1-40(2,3)56(6,7)54-31-14-23-13-24(31)19-51(18-23)37-27-15-29(42)33(26-9-10-30(44)36-32(26)28(17-46)38(55-36)47-22-50(4)5)34(45)35(27)48-39(49-37)53-21-41-11-8-12-52(41)20-25(43)16-41/h9-10,15,22-25,31H,8,11-14,16,18-21H2,1-7H3/b47-22+/t23-,24-,25-,31-,41+/m1/s1
• InChIKey: VLVSTNHWAVMRAL-UGWUSEACSA-N
• XLogP: 9.73
• TPSA: 90.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.49
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 169126417) is N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@@H]6C[C@H](C5)[C@H](O[Si](C)(C)C(C)(C)C)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is VLVSTNHWAVMRAL-UGWUSEACSA-N. The full InChI is InChI=1S/C41H49ClF3N7O2SSi/c1-40(2,3)56(6,7)54-31-14-23-13-24(31)19-51(18-23)37-27-15-29(42)33(26-9-10-30(44)36-32(26)28(17-46)38(55-36)47-22-50(4)5)34(45)35(27)48-39(49-37)53-21-41-11-8-12-52(41)20-25(43)16-41/h9-10,15,22-25,31H,8,11-14,16,18-21H2,1-7H3/b47-22+/t23-,24-,25-,31-,41+/m1/s1.

What are the key properties of N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 824.49 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 169126417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).