2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H39ClF3N7O2S — CID 177000568

About 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000568) has the molecular formula C38H39ClF3N7O2S and a molecular weight of 750.29 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000568
• Molecular Formula: C38H39ClF3N7O2S
• Molecular Weight: 750.29 g/mol
• Exact Mass: 749.25
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)C7CCC7F)C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C38H39ClF3N7O2S/c39-25-15-23-31(30(42)29(25)22-6-8-27(41)32-28(22)24(16-43)33(44)52-32)45-36(51-20-38-10-3-13-49(38)14-4-11-38)46-34(23)47-12-2-1-9-37(17-47)18-48(19-37)35(50)21-5-7-26(21)40/h6,8,15,21,26H,1-5,7,9-14,17-20,44H2
• InChIKey: LQTFMGPAELPQDT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.29
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000568) is 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CN(C(=O)C7CCC7F)C6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LQTFMGPAELPQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClF3N7O2S/c39-25-15-23-31(30(42)29(25)22-6-8-27(41)32-28(22)24(16-43)33(44)52-32)45-36(51-20-38-10-3-13-49(38)14-4-11-38)46-34(23)47-12-2-1-9-37(17-47)18-48(19-37)35(50)21-5-7-26(21)40/h6,8,15,21,26H,1-5,7,9-14,17-20,44H2.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 750.29 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-4-[2-(2-fluorocyclobutanecarbonyl)-2,9-diazaspiro[3.6]decan-9-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).