(7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H40FN9O2S — CID 178105064

About (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105064) has the molecular formula C33H40FN9O2S and a molecular weight of 645.81 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105064
• Molecular Formula: C33H40FN9O2S
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.30
• IUPAC Name: (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N3C[C@@H](F)C[C@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C33H40FN9O2S/c1-18(23-8-6-12-41(23)3)43-31-22(15-37-43)30(42-16-19(34)13-32(2,44)17-42)38-29(39-31)26-20-7-4-10-33(27(20)45-40-26)11-5-9-24-25(33)21(14-35)28(36)46-24/h15,18-19,23,44H,4-13,16-17,36H2,1-3H3/t18-,19-,23-,32-,33-/m0/s1
• InChIKey: KJIVZHOPHOMDES-TZUGBFQTSA-N
• XLogP: 4.91
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105064) is (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(N3C[C@@H](F)C[C@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is KJIVZHOPHOMDES-TZUGBFQTSA-N. The full InChI is InChI=1S/C33H40FN9O2S/c1-18(23-8-6-12-41(23)3)43-31-22(15-37-43)30(42-16-19(34)13-32(2,44)17-42)38-29(39-31)26-20-7-4-10-33(27(20)45-40-26)11-5-9-24-25(33)21(14-35)28(36)46-24/h15,18-19,23,44H,4-13,16-17,36H2,1-3H3/t18-,19-,23-,32-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-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,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 645.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).