(7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C36H45FN8O3S — CID 176803129

About (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176803129) has the molecular formula C36H45FN8O3S and a molecular weight of 688.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176803129
• Molecular Formula: C36H45FN8O3S
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.33
• IUPAC Name: (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2C[C@H](C)N(C(=O)/C=C/CF)[C@@H](C)C2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H45FN8O3S/c1-21-19-44(20-22(2)45(21)30(46)12-7-15-37)29-17-26(40-35(41-29)47-23(3)27-10-8-16-43(27)4)32-24-9-5-13-36(33(24)48-42-32)14-6-11-28-31(36)25(18-38)34(39)49-28/h7,12,17,21-23,27H,5-6,8-11,13-16,19-20,39H2,1-4H3/b12-7+/t21-,22-,23-,27-,36-/m0/s1
• InChIKey: MBJSANOUDSVATB-YBPKMRDFSA-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176803129) is (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2C[C@H](C)N(C(=O)/C=C/CF)[C@@H](C)C2)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

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

What are the key properties of (7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176803129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).