2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32ClF3N8O2S — CID 168995588

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995588) has the molecular formula C34H32ClF3N8O2S and a molecular weight of 709.20 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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995588
• Molecular Formula: C34H32ClF3N8O2S
• Molecular Weight: 709.20 g/mol
• Exact Mass: 708.20
• 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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H]1N[C@H]1C(=O)N1CC2CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2C1
• InChI: InChI=1S/C34H32ClF3N8O2S/c1-15-27(41-15)32(47)44-10-16-11-46(23(16)13-44)31-19-7-21(35)25(18-3-4-22(37)29-24(18)20(9-39)30(40)49-29)26(38)28(19)42-33(43-31)48-14-34-5-2-6-45(34)12-17(36)8-34/h3-4,7,15-17,23,27,41H,2,5-6,8,10-14,40H2,1H3/t15-,16?,17+,23?,27+,34-/m0/s1
• InChIKey: XXGINZOKJJVKHR-PMHGQUOOSA-N
• XLogP: 4.86
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.20
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995588) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H]1N[C@H]1C(=O)N1CC2CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2C1.

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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is XXGINZOKJJVKHR-PMHGQUOOSA-N. The full InChI is InChI=1S/C34H32ClF3N8O2S/c1-15-27(41-15)32(47)44-10-16-11-46(23(16)13-44)31-19-7-21(35)25(18-3-4-22(37)29-24(18)20(9-39)30(40)49-29)26(38)28(19)42-33(43-31)48-14-34-5-2-6-45(34)12-17(36)8-34/h3-4,7,15-17,23,27,41H,2,5-6,8,10-14,40H2,1H3/t15-,16?,17+,23?,27+,34-/m0/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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 709.20 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-[(2R,3S)-3-methylaziridine-2-carbonyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).