N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C35H37F3N8OS — CID 169126493

About N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 169126493) has the molecular formula C35H37F3N8OS and a molecular weight of 674.80 g/mol. Its IUPAC name is N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 169126493
• Molecular Formula: C35H37F3N8OS
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.28
• IUPAC Name: N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• SMILES: Cc1cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(/N=C/N(C)C)c(C#N)c12
• InChI: InChI=1S/C35H37F3N8OS/c1-19-11-24-30(29(38)27(19)23-7-8-26(37)31-28(23)25(13-39)33(48-31)40-18-44(2)3)42-34(43-32(24)45-15-21-5-6-22(16-45)41-21)47-17-35-9-4-10-46(35)14-20(36)12-35/h7-8,11,18,20-22,41H,4-6,9-10,12,14-17H2,1-3H3/b40-18+/t20-,21?,22?,35+/m1/s1
• InChIKey: VTNWSBZNRLYFDB-YSEOJHBZSA-N
• XLogP: 6.09
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 169126493) is N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is Cc1cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(/N=C/N(C)C)c(C#N)c12.

What is the InChIKey of N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is VTNWSBZNRLYFDB-YSEOJHBZSA-N. The full InChI is InChI=1S/C35H37F3N8OS/c1-19-11-24-30(29(38)27(19)23-7-8-26(37)31-28(23)25(13-39)33(48-31)40-18-44(2)3)42-34(43-32(24)45-15-21-5-6-22(16-45)41-21)47-17-35-9-4-10-46(35)14-20(36)12-35/h7-8,11,18,20-22,41H,4-6,9-10,12,14-17H2,1-3H3/b40-18+/t20-,21?,22?,35+/m1/s1.

What are the key properties of N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 674.80 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-cyano-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 169126493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).