(7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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

C36H45FN8O3S — CID 168909758

About (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 168909758) has the molecular formula C36H45FN8O3S and a molecular weight of 688.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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: 168909758
• Molecular Formula: C36H45FN8O3S
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.33
• IUPAC Name: (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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: CC1CN(c2cc(O[C@@H](C)C3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)C[C@H](C)N1C(=O)/C=C/CF
• InChI: InChI=1S/C36H45FN8O3S/c1-21-19-44(20-22(2)45(21)30(46)12-7-15-37)28-17-29(47-23(3)26-10-8-16-43(26)4)41-35(40-28)32-24-9-5-13-36(33(24)48-42-32)14-6-11-27-31(36)25(18-38)34(39)49-27/h7,12,17,21-23,26H,5-6,8-11,13-16,19-20,39H2,1-4H3/b12-7+/t21-,22?,23-,26?,36-/m0/s1
• InChIKey: OQRXFGCGQPTDTL-UYUKQEISSA-N
• XLogP: 5.42
• TPSA: 137.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 168909758) is (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 CC1CN(c2cc(O[C@@H](C)C3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)C[C@H](C)N1C(=O)/C=C/CF.

What is the InChIKey of (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 OQRXFGCGQPTDTL-UYUKQEISSA-N. The full InChI is InChI=1S/C36H45FN8O3S/c1-21-19-44(20-22(2)45(21)30(46)12-7-15-37)28-17-29(47-23(3)26-10-8-16-43(26)4)41-35(40-28)32-24-9-5-13-36(33(24)48-42-32)14-6-11-27-31(36)25(18-38)34(39)49-27/h7,12,17,21-23,26H,5-6,8-11,13-16,19-20,39H2,1-4H3/b12-7+/t21-,22?,23-,26?,36-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 688.87 g/mol, XLogP of 5.42, 7 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-[(3S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-(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 168909758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).