2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H34ClF2N7O3S — CID 168995887

About 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995887) has the molecular formula C34H34ClF2N7O3S and a molecular weight of 694.21 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995887
• Molecular Formula: C34H34ClF2N7O3S
• Molecular Weight: 694.21 g/mol
• Exact Mass: 693.21
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1CCN1C(=O)N1CCC(Oc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1
• InChI: InChI=1S/C34H34ClF2N7O3S/c1-18-6-13-44(18)33(45)42-12-7-19(16-42)47-31-21-14-23(35)26(20-4-5-24(36)29-25(20)22(15-38)30(39)48-29)27(37)28(21)40-32(41-31)46-17-34-8-2-10-43(34)11-3-9-34/h4-5,14,18-19H,2-3,6-13,16-17,39H2,1H3
• InChIKey: LFXFSFGMYOMFHI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 120.84 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	694.21
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995887) is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1CCN1C(=O)N1CCC(Oc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is LFXFSFGMYOMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N7O3S/c1-18-6-13-44(18)33(45)42-12-7-19(16-42)47-31-21-14-23(35)26(20-4-5-24(36)29-25(20)22(15-38)30(39)48-29)27(37)28(21)40-32(41-31)46-17-34-8-2-10-43(34)11-3-9-34/h4-5,14,18-19H,2-3,6-13,16-17,39H2,1H3.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 694.21 g/mol, XLogP of 6.57, 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-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[1-(2-methylazetidine-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).