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

C32H27ClF3N9O3S — CID 171773082

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

2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171773082) has the molecular formula C32H27ClF3N9O3S and a molecular weight of 710.14 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171773082
• Molecular Formula: C32H27ClF3N9O3S
• Molecular Weight: 710.14 g/mol
• Exact Mass: 709.16
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(O[C@@H]5CCN(C(=O)n6cncn6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H27ClF3N9O3S/c33-21-8-19-26(25(36)24(21)18-2-3-22(35)27-23(18)20(10-37)28(38)49-27)41-30(47-13-32-5-1-6-44(32)11-16(34)9-32)42-29(19)48-17-4-7-43(12-17)31(46)45-15-39-14-40-45/h2-3,8,14-17H,1,4-7,9,11-13,38H2/t16-,17-,32?/m1/s1
• InChIKey: MDQFNDAPVUHBHJ-YLTGAPTPSA-N
• XLogP: 5.57
• TPSA: 148.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.14
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171773082) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-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-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(O[C@@H]5CCN(C(=O)n6cncn6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is MDQFNDAPVUHBHJ-YLTGAPTPSA-N. The full InChI is InChI=1S/C32H27ClF3N9O3S/c33-21-8-19-26(25(36)24(21)18-2-3-22(35)27-23(18)20(10-37)28(38)49-27)41-30(47-13-32-5-1-6-44(32)11-16(34)9-32)42-29(19)48-17-4-7-43(12-17)31(46)45-15-39-14-40-45/h2-3,8,14-17H,1,4-7,9,11-13,38H2/t16-,17-,32?/m1/s1.

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

2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 710.14 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-1-(1,2,4-triazole-1-carbonyl)pyrrolidin-3-yl]oxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171773082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).