2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H34ClF3N8O4S2 — CID 168995942

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995942) has the molecular formula C35H34ClF3N8O4S2 and a molecular weight of 787.29 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995942
• Molecular Formula: C35H34ClF3N8O4S2
• Molecular Weight: 787.29 g/mol
• Exact Mass: 786.18
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CS(=O)(=O)N1CC1C(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2
• InChI: InChI=1S/C35H34ClF3N8O4S2/c1-53(49,50)46-15-25(46)33(48)47-18-3-4-19(47)14-44(13-18)32-21-9-23(36)27(20-5-6-24(38)30-26(20)22(11-40)31(41)52-30)28(39)29(21)42-34(43-32)51-16-35-7-2-8-45(35)12-17(37)10-35/h5-6,9,17-19,25H,2-4,7-8,10,12-16,41H2,1H3/t17-,18-,19+,25?,35+,46?/m1/s1
• InChIKey: AOVZYJOTDUEJMO-PATWRFDSSA-N
• XLogP: 4.68
• TPSA: 148.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.29
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995942) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CS(=O)(=O)N1CC1C(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is AOVZYJOTDUEJMO-PATWRFDSSA-N. The full InChI is InChI=1S/C35H34ClF3N8O4S2/c1-53(49,50)46-15-25(46)33(48)47-18-3-4-19(47)14-44(13-18)32-21-9-23(36)27(20-5-6-24(38)30-26(20)22(11-40)31(41)52-30)28(39)29(21)42-34(43-32)51-16-35-7-2-8-45(35)12-17(37)10-35/h5-6,9,17-19,25H,2-4,7-8,10,12-16,41H2,1H3/t17-,18-,19+,25?,35+,46?/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 787.29 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-8-(1-methylsulfonylaziridine-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).