2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H30F6N6O2S — CID 168976772

About 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168976772) has the molecular formula C33H30F6N6O2S and a molecular weight of 688.70 g/mol. Its IUPAC name is 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168976772
• Molecular Formula: C33H30F6N6O2S
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.21
• IUPAC Name: 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CNC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30F6N6O2S/c34-16-9-32(5-1-7-45(32)12-16)15-46-30-43-26-19(29(44-30)47-17-4-6-31(10-17)13-42-14-31)8-21(33(37,38)39)24(25(26)36)18-2-3-22(35)27-23(18)20(11-40)28(41)48-27/h2-3,8,16-17,42H,1,4-7,9-10,12-15,41H2
• InChIKey: ISMKZDIKRUIOHH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168976772) is 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CNC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ISMKZDIKRUIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N6O2S/c34-16-9-32(5-1-7-45(32)12-16)15-46-30-43-26-19(29(44-30)47-17-4-6-31(10-17)13-42-14-31)8-21(33(37,38)39)24(25(26)36)18-2-3-22(35)27-23(18)20(11-40)28(41)48-27/h2-3,8,16-17,42H,1,4-7,9-10,12-15,41H2.

What are the key properties of 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 688.70 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(2-azaspiro[3.4]octan-6-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168976772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).