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

C29H33F2N9OS — CID 178106746

About (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178106746) has the molecular formula C29H33F2N9OS and a molecular weight of 593.71 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178106746
• Molecular Formula: C29H33F2N9OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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(NCC(F)F)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C29H33F2N9OS/c1-15(19-7-5-11-39(19)2)40-28-18(13-35-40)26(34-14-21(30)31)36-27(37-28)23-16-6-3-9-29(24(16)41-38-23)10-4-8-20-22(29)17(12-32)25(33)42-20/h13,15,19,21H,3-11,14,33H2,1-2H3,(H,34,36,37)/t15-,19-,29-/m0/s1
• InChIKey: OZNWPHNHFHCWOJ-VGGDIAEVSA-N
• XLogP: 5.29
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178106746) is (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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(NCC(F)F)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 OZNWPHNHFHCWOJ-VGGDIAEVSA-N. The full InChI is InChI=1S/C29H33F2N9OS/c1-15(19-7-5-11-39(19)2)40-28-18(13-35-40)26(34-14-21(30)31)36-27(37-28)23-16-6-3-9-29(24(16)41-38-23)10-4-8-20-22(29)17(12-32)25(33)42-20/h13,15,19,21H,3-11,14,33H2,1-2H3,(H,34,36,37)/t15-,19-,29-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 593.71 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 178106746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).