8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide

C35H36ClF3N8O2S — CID 171415497

About 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide

8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 171415497) has the molecular formula C35H36ClF3N8O2S and a molecular weight of 725.24 g/mol. Its IUPAC name is 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 171415497
• Molecular Formula: C35H36ClF3N8O2S
• Molecular Weight: 725.24 g/mol
• Exact Mass: 724.23
• IUPAC Name: 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide
• SMILES: CN(C)C(=O)N1CC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2)C1
• InChI: InChI=1S/C35H36ClF3N8O2S/c1-44(2)33(48)46-16-34(17-46)7-3-9-45(15-34)31-21-11-23(36)26(20-5-6-24(38)29-25(20)22(13-40)30(41)50-29)27(39)28(21)42-32(43-31)49-18-35-8-4-10-47(35)14-19(37)12-35/h5-6,11,19H,3-4,7-10,12,14-18,41H2,1-2H3/t19-,35+/m1/s1
• InChIKey: GCXRZUPXDKEZRG-WHGDAVGDSA-N
• XLogP: 6.44
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.24
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide (CID 171415497) is 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide is CN(C)C(=O)N1CC2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2)C1.

What is the InChIKey of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is GCXRZUPXDKEZRG-WHGDAVGDSA-N. The full InChI is InChI=1S/C35H36ClF3N8O2S/c1-44(2)33(48)46-16-34(17-46)7-3-9-45(15-34)31-21-11-23(36)26(20-5-6-24(38)29-25(20)22(13-40)30(41)50-29)27(39)28(21)42-32(43-31)49-18-35-8-4-10-47(35)14-19(37)12-35/h5-6,11,19H,3-4,7-10,12,14-18,41H2,1-2H3/t19-,35+/m1/s1.

What are the key properties of 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide?

8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 725.24 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-2,8-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 171415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).