(7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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

C35H44N8O3S — CID 168909777

About (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 168909777) has the molecular formula C35H44N8O3S and a molecular weight of 656.86 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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: 168909777
• Molecular Formula: C35H44N8O3S
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.33
• IUPAC Name: (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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=CC(=O)N1[C@@H](C)CN(c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)C[C@@H]1C
• InChI: InChI=1S/C35H44N8O3S/c1-6-29(44)43-20(2)18-42(19-21(43)3)28-16-25(38-34(39-28)45-22(4)26-11-9-15-41(26)5)31-23-10-7-13-35(32(23)46-40-31)14-8-12-27-30(35)24(17-36)33(37)47-27/h6,16,20-22,26H,1,7-15,18-19,37H2,2-5H3/t20-,21-,22-,26-,35-/m0/s1
• InChIKey: MOXDEJZDAQBAID-OSYMZGEHSA-N
• XLogP: 5.08
• TPSA: 137.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	5.08
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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 168909777) is (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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=CC(=O)N1[C@@H](C)CN(c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)C[C@@H]1C.

What is the InChIKey of (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 MOXDEJZDAQBAID-OSYMZGEHSA-N. The full InChI is InChI=1S/C35H44N8O3S/c1-6-29(44)43-20(2)18-42(19-21(43)3)28-16-25(38-34(39-28)45-22(4)26-11-9-15-41(26)5)31-23-10-7-13-35(32(23)46-40-31)14-8-12-27-30(35)24(17-36)33(37)47-27/h6,16,20-22,26H,1,7-15,18-19,37H2,2-5H3/t20-,21-,22-,26-,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 656.86 g/mol, XLogP of 5.08, 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-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 168909777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).