(7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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

C32H40FN9O2S — CID 178105693

About (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105693) has the molecular formula C32H40FN9O2S and a molecular weight of 633.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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: 178105693
• Molecular Formula: C32H40FN9O2S
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.30
• IUPAC Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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]1[C@@H](F)CCN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C32H40FN9O2S/c1-17(25-21(33)10-13-40(25)4)42-30-20(15-36-42)29(41(5)16-31(2,3)43)37-28(38-30)24-18-8-6-11-32(26(18)44-39-24)12-7-9-22-23(32)19(14-34)27(35)45-22/h15,17,21,25,43H,6-13,16,35H2,1-5H3/t17-,21-,25+,32-/m0/s1
• InChIKey: DMGXKFCPWWGXDJ-JGVJGVSDSA-N
• XLogP: 4.77
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105693) is (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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]1[C@@H](F)CCN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 DMGXKFCPWWGXDJ-JGVJGVSDSA-N. The full InChI is InChI=1S/C32H40FN9O2S/c1-17(25-21(33)10-13-40(25)4)42-30-20(15-36-42)29(41(5)16-31(2,3)43)37-28(38-30)24-18-8-6-11-32(26(18)44-39-24)12-7-9-22-23(32)19(14-34)27(35)45-22/h15,17,21,25,43H,6-13,16,35H2,1-5H3/t17-,21-,25+,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 633.80 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[1-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).