2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H30Cl2F3N7O2S — CID 170407216

About 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170407216) has the molecular formula C33H30Cl2F3N7O2S and a molecular weight of 716.62 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170407216
• Molecular Formula: C33H30Cl2F3N7O2S
• Molecular Weight: 716.62 g/mol
• Exact Mass: 715.15
• IUPAC Name: 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)CCl)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30Cl2F3N7O2S/c34-12-23(46)45-9-6-32(45)5-8-43(15-32)30-19-10-21(35)25(18-2-3-22(37)28-24(18)20(13-39)29(40)48-28)26(38)27(19)41-31(42-30)47-16-33-4-1-7-44(33)14-17(36)11-33/h2-3,10,17H,1,4-9,11-12,14-16,40H2/t17-,32?,33+/m1/s1
• InChIKey: GVHAKLPYLPIEIS-CUKRINQESA-N
• XLogP: 6.27
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170407216) is 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CCN6C(=O)CCl)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GVHAKLPYLPIEIS-CUKRINQESA-N. The full InChI is InChI=1S/C33H30Cl2F3N7O2S/c34-12-23(46)45-9-6-32(45)5-8-43(15-32)30-19-10-21(35)25(18-2-3-22(37)28-24(18)20(13-39)29(40)48-28)26(38)27(19)41-31(42-30)47-16-33-4-1-7-44(33)14-17(36)11-33/h2-3,10,17H,1,4-9,11-12,14-16,40H2/t17-,32?,33+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 716.62 g/mol, XLogP of 6.27, 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-4-[1-(2-chloroacetyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170407216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).