(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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

C34H41N9O2S — CID 178105779

About (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 178105779) has the molecular formula C34H41N9O2S and a molecular weight of 639.83 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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: 178105779
• Molecular Formula: C34H41N9O2S
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.31
• IUPAC Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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]1CCCN1C)n1ncc2c(N3CCCC4(COC4)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C34H41N9O2S/c1-20(24-8-5-13-41(24)2)43-32-23(16-37-43)31(42-14-6-10-33(17-42)18-44-19-33)38-30(39-32)27-21-7-3-11-34(28(21)45-40-27)12-4-9-25-26(34)22(15-35)29(36)46-25/h16,20,24H,3-14,17-19,36H2,1-2H3/t20-,24-,34-/m0/s1
• InChIKey: LDXWDFMAPJDQQQ-NQANXIJESA-N
• XLogP: 5.23
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 178105779) is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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]1CCCN1C)n1ncc2c(N3CCCC4(COC4)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 LDXWDFMAPJDQQQ-NQANXIJESA-N. The full InChI is InChI=1S/C34H41N9O2S/c1-20(24-8-5-13-41(24)2)43-32-23(16-37-43)31(42-14-6-10-33(17-42)18-44-19-33)38-30(39-32)27-21-7-3-11-34(28(21)45-40-27)12-4-9-25-26(34)22(15-35)29(36)46-25/h16,20,24H,3-14,17-19,36H2,1-2H3/t20-,24-,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 639.83 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 178105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).