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

C31H38FN9O3S — CID 178105065

About (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105065) has the molecular formula C31H38FN9O3S and a molecular weight of 635.77 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105065
• Molecular Formula: C31H38FN9O3S
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.28
• IUPAC Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H]([C@@H]1C[C@@H](F)CN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3COC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C31H38FN9O3S/c1-16(21-9-17(32)12-39(21)4)41-29-19(11-35-41)28(40(5)14-30(2,3)42)36-27(37-29)24-20-13-43-15-31(25(20)44-38-24)8-6-7-22-23(31)18(10-33)26(34)45-22/h11,16-17,21,42H,6-9,12-15,34H2,1-5H3/t16-,17+,21-,31+/m0/s1
• InChIKey: UQDSUBVJDXKJNZ-TWCBSZEBSA-N
• XLogP: 3.96
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105065) is (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H]([C@@H]1C[C@@H](F)CN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3COC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

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

The InChIKey is UQDSUBVJDXKJNZ-TWCBSZEBSA-N. The full InChI is InChI=1S/C31H38FN9O3S/c1-16(21-9-17(32)12-39(21)4)41-29-19(11-35-41)28(40(5)14-30(2,3)42)36-27(37-29)24-20-13-43-15-31(25(20)44-38-24)8-6-7-22-23(31)18(10-33)26(34)45-22/h11,16-17,21,42H,6-9,12-15,34H2,1-5H3/t16-,17+,21-,31+/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 635.77 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).