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

C28H31FN8OS2 — CID 178106093

About (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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 178106093) has the molecular formula C28H31FN8OS2 and a molecular weight of 578.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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: 178106093
• Molecular Formula: C28H31FN8OS2
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.20
• IUPAC Name: (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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: CSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)[C@@H]1[C@@H](F)CCN1C
• InChI: InChI=1S/C28H31FN8OS2/c1-14(22-18(29)8-11-36(22)2)37-26-17(13-32-37)27(39-3)34-25(33-26)21-15-6-4-9-28(23(15)38-35-21)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-/m0/s1
• InChIKey: QKOCAJHLXRWWLE-UNFOEREKSA-N
• XLogP: 5.28
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.28
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-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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 178106093) is (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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 CSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)[C@@H]1[C@@H](F)CCN1C.

What is the InChIKey of (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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 QKOCAJHLXRWWLE-UNFOEREKSA-N. The full InChI is InChI=1S/C28H31FN8OS2/c1-14(22-18(29)8-11-36(22)2)37-26-17(13-32-37)27(39-3)34-25(33-26)21-15-6-4-9-28(23(15)38-35-21)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-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[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-methylsulfanylpyrazolo[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 578.74 g/mol, XLogP of 5.28, 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-methylsulfanylpyrazolo[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 178106093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).