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

C35H33ClF2N8O2S — CID 170319111

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

2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170319111) has the molecular formula C35H33ClF2N8O2S and a molecular weight of 703.22 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-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-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170319111
• Molecular Formula: C35H33ClF2N8O2S
• Molecular Weight: 703.22 g/mol
• Exact Mass: 702.21
• IUPAC Name: 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc(N2CCC3(CCN3C(=O)[C@@H]3C[C@H]3C#N)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C35H33ClF2N8O2S/c1-17(25-4-3-9-44(25)2)48-34-42-29-21(32(43-34)45-10-7-35(16-45)8-11-46(35)33(47)20-12-18(20)14-39)13-23(36)27(28(29)38)19-5-6-24(37)30-26(19)22(15-40)31(41)49-30/h5-6,13,17-18,20,25H,3-4,7-12,16,41H2,1-2H3/t17-,18-,20+,25-,35?/m0/s1
• InChIKey: PDQGXRWMEBRYPQ-RYDWMMJJSA-N
• XLogP: 6.10
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.22
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-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-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170319111) is 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-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-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-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-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(N2CCC3(CCN3C(=O)[C@@H]3C[C@H]3C#N)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-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is PDQGXRWMEBRYPQ-RYDWMMJJSA-N. The full InChI is InChI=1S/C35H33ClF2N8O2S/c1-17(25-4-3-9-44(25)2)48-34-42-29-21(32(43-34)45-10-7-35(16-45)8-11-46(35)33(47)20-12-18(20)14-39)13-23(36)27(28(29)38)19-5-6-24(37)30-26(19)22(15-40)31(41)49-30/h5-6,13,17-18,20,25H,3-4,7-12,16,41H2,1-2H3/t17-,18-,20+,25-,35?/m0/s1.

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

2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 703.22 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[1-[(1R,2R)-2-cyanocyclopropanecarbonyl]-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170319111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).