(7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H43FN8O2S — CID 171595615

About (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 171595615) has the molecular formula C34H43FN8O2S and a molecular weight of 646.84 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 171595615
• Molecular Formula: C34H43FN8O2S
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.32
• IUPAC Name: (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CCN1CCN(c2cc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)CC12CC2
• InChI: InChI=1S/C34H43FN8O2S/c1-4-43-14-13-42(19-33(43)11-12-33)26-16-27(44-20(2)24-15-21(35)18-41(24)3)39-32(38-26)29-22-7-5-9-34(30(22)45-40-29)10-6-8-25-28(34)23(17-36)31(37)46-25/h16,20-21,24H,4-15,18-19,37H2,1-3H3/t20-,21+,24-,34-/m0/s1
• InChIKey: ZPTMZMWSDIBLLV-RNPBBREQSA-N
• XLogP: 5.09
• TPSA: 120.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 171595615) is (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CCN1CCN(c2cc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)CC12CC2.

What is the InChIKey of (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is ZPTMZMWSDIBLLV-RNPBBREQSA-N. The full InChI is InChI=1S/C34H43FN8O2S/c1-4-43-14-13-42(19-33(43)11-12-33)26-16-27(44-20(2)24-15-21(35)18-41(24)3)39-32(38-26)29-22-7-5-9-34(30(22)45-40-29)10-6-8-25-28(34)23(17-36)31(37)46-25/h16,20-21,24H,4-15,18-19,37H2,1-3H3/t20-,21+,24-,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 646.84 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-(4-ethyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 171595615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).