2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H33ClF3N7O2S — CID 174229080

About 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 174229080) has the molecular formula C34H33ClF3N7O2S and a molecular weight of 696.20 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 174229080
• Molecular Formula: C34H33ClF3N7O2S
• Molecular Weight: 696.20 g/mol
• Exact Mass: 695.21
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(Oc1nc(N2CCC3(CCN3C(=O)[C@@H]3C[C@H]3F)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C34H33ClF3N7O2S/c1-16(24-4-3-9-43(24)2)47-33-41-28-19(31(42-33)44-10-7-34(15-44)8-11-45(34)32(46)18-13-23(18)37)12-21(35)26(27(28)38)17-5-6-22(36)29-25(17)20(14-39)30(40)48-29/h5-6,12,16,18,23-24H,3-4,7-11,13,15,40H2,1-2H3/t16?,18-,23-,24+,34?/m1/s1
• InChIKey: JPYQIBDLPGAXTP-BQHXUPFPSA-N
• XLogP: 6.30
• 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	696.20
LogP ≤ 5	6.30
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-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 174229080) is 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(Oc1nc(N2CCC3(CCN3C(=O)[C@@H]3C[C@H]3F)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C.

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

The InChIKey is JPYQIBDLPGAXTP-BQHXUPFPSA-N. The full InChI is InChI=1S/C34H33ClF3N7O2S/c1-16(24-4-3-9-43(24)2)47-33-41-28-19(31(42-33)44-10-7-34(15-44)8-11-45(34)32(46)18-13-23(18)37)12-21(35)26(27(28)38)17-5-6-22(36)29-25(17)20(14-39)30(40)48-29/h5-6,12,16,18,23-24H,3-4,7-11,13,15,40H2,1-2H3/t16?,18-,23-,24+,34?/m1/s1.

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

2-amino-4-[6-chloro-8-fluoro-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 696.20 g/mol, XLogP of 6.30, 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-4-[1-[(1S,2R)-2-fluorocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174229080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).