2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H32ClF3N6O2S — CID 174184193

About 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 174184193) has the molecular formula C33H32ClF3N6O2S and a molecular weight of 669.17 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 174184193
• Molecular Formula: C33H32ClF3N6O2S
• Molecular Weight: 669.17 g/mol
• Exact Mass: 668.19
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C/C(F)=C1\CN2CCCC2(COc2nc(N3CCC[C@@](C)(O)C3)c3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C33H32ClF3N6O2S/c1-17(35)18-12-33(8-4-10-43(33)14-18)16-45-31-40-27-20(30(41-31)42-9-3-7-32(2,44)15-42)11-22(34)25(26(27)37)19-5-6-23(36)28-24(19)21(13-38)29(39)46-28/h5-6,11,44H,3-4,7-10,12,14-16,39H2,1-2H3/b18-17+/t32-,33?/m1/s1
• InChIKey: DDHSUGHAUDRKNS-HHTVPWGZSA-N
• XLogP: 7.11
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.17
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 174184193) is 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C/C(F)=C1\CN2CCCC2(COc2nc(N3CCC[C@@](C)(O)C3)c3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DDHSUGHAUDRKNS-HHTVPWGZSA-N. The full InChI is InChI=1S/C33H32ClF3N6O2S/c1-17(35)18-12-33(8-4-10-43(33)14-18)16-45-31-40-27-20(30(41-31)42-9-3-7-32(2,44)15-42)11-22(34)25(26(27)37)19-5-6-23(36)28-24(19)21(13-38)29(39)46-28/h5-6,11,44H,3-4,7-10,12,14-16,39H2,1-2H3/b18-17+/t32-,33?/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 669.17 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(6E)-6-(1-fluoroethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174184193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).