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

C28H31FN8O2S2 — CID 178106310

About (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 178106310) has the molecular formula C28H31FN8O2S2 and a molecular weight of 594.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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: 178106310
• Molecular Formula: C28H31FN8O2S2
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.20
• IUPAC Name: (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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: CC([C@@H]1[C@@H](F)CCN1C)n1ncc2c(S(C)=O)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C28H31FN8O2S2/c1-14(22-18(29)8-11-36(22)2)37-26-17(13-32-37)27(41(3)38)34-25(33-26)21-15-6-4-9-28(23(15)39-35-21)10-5-7-19-20(28)16(12-30)24(31)40-19/h13-14,18,22H,4-11,31H2,1-3H3/t14?,18-,22+,28-,41?/m0/s1
• InChIKey: FRPYUSMZQBEHPD-XFDKIVAISA-N
• XLogP: 4.30
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 178106310) is (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 CC([C@@H]1[C@@H](F)CCN1C)n1ncc2c(S(C)=O)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 FRPYUSMZQBEHPD-XFDKIVAISA-N. The full InChI is InChI=1S/C28H31FN8O2S2/c1-14(22-18(29)8-11-36(22)2)37-26-17(13-32-37)27(41(3)38)34-25(33-26)21-15-6-4-9-28(23(15)39-35-21)10-5-7-19-20(28)16(12-30)24(31)40-19/h13-14,18,22H,4-11,31H2,1-3H3/t14?,18-,22+,28-,41?/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 594.74 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[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 178106310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).