2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H28ClF3N8O3S — CID 169126357

About 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169126357) has the molecular formula C33H28ClF3N8O3S and a molecular weight of 709.15 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169126357
• Molecular Formula: C33H28ClF3N8O3S
• Molecular Weight: 709.15 g/mol
• Exact Mass: 708.16
• IUPAC Name: 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC[C@]6(C5)NC(=O)NC6=O)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H28ClF3N8O3S/c34-20-9-18-25(24(37)23(20)17-3-4-21(36)26-22(17)19(12-38)27(39)49-26)40-31(48-15-32-5-1-8-45(32)13-16(10-32)11-35)41-28(18)44-7-2-6-33(14-44)29(46)42-30(47)43-33/h3-4,9,11H,1-2,5-8,10,13-15,39H2,(H2,42,43,46,47)/b16-11-/t32?,33-/m1/s1
• InChIKey: GFCVEPRLYDYWMX-RMQAHDOFSA-N
• XLogP: 5.55
• TPSA: 149.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169126357) is 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC[C@]6(C5)NC(=O)NC6=O)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GFCVEPRLYDYWMX-RMQAHDOFSA-N. The full InChI is InChI=1S/C33H28ClF3N8O3S/c34-20-9-18-25(24(37)23(20)17-3-4-21(36)26-22(17)19(12-38)27(39)49-26)40-31(48-15-32-5-1-8-45(32)13-16(10-32)11-35)41-28(18)44-7-2-6-33(14-44)29(46)42-30(47)43-33/h3-4,9,11H,1-2,5-8,10,13-15,39H2,(H2,42,43,46,47)/b16-11-/t32?,33-/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 709.15 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(5R)-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).