(7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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

C31H38FN7O3S — CID 177118197

About (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 177118197) has the molecular formula C31H38FN7O3S and a molecular weight of 607.76 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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: 177118197
• Molecular Formula: C31H38FN7O3S
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.27
• IUPAC Name: (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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: C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C31H38FN7O3S/c1-16(20-11-17(32)15-39(20)4)40-23-12-24(41-22-14-35-30(22,2)3)37-29(36-23)26-18-7-5-9-31(27(18)42-38-26)10-6-8-21-25(31)19(13-33)28(34)43-21/h12,16-17,20,22,35H,5-11,14-15,34H2,1-4H3/t16-,17+,20-,22+,31-/m0/s1
• InChIKey: BWIYFRPLKHSNER-XQOMJYJHSA-N
• XLogP: 4.54
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 177118197) is (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 BWIYFRPLKHSNER-XQOMJYJHSA-N. The full InChI is InChI=1S/C31H38FN7O3S/c1-16(20-11-17(32)15-39(20)4)40-23-12-24(41-22-14-35-30(22,2)3)37-29(36-23)26-18-7-5-9-31(27(18)42-38-26)10-6-8-21-25(31)19(13-33)28(34)43-21/h12,16-17,20,22,35H,5-11,14-15,34H2,1-4H3/t16-,17+,20-,22+,31-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 607.76 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-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 177118197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).