(7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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

C32H36N10O2S — CID 178105791

About (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 178105791) has the molecular formula C32H36N10O2S and a molecular weight of 624.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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: 178105791
• Molecular Formula: C32H36N10O2S
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.27
• IUPAC Name: (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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)n1nc(-c2ccn(CCO)n2)c2cnc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C32H36N10O2S/c1-18(23-7-5-12-40(23)2)42-31-21(26(38-42)22-9-13-41(37-22)14-15-43)17-35-30(36-31)27-19-6-3-10-32(28(19)44-39-27)11-4-8-24-25(32)20(16-33)29(34)45-24/h9,13,17-18,23,43H,3-8,10-12,14-15,34H2,1-2H3/t18-,23-,32-/m0/s1
• InChIKey: PWMMZSKHCRLHKN-MJELMTIXSA-N
• XLogP: 4.47
• TPSA: 160.73 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	624.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 178105791) is (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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)n1nc(-c2ccn(CCO)n2)c2cnc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 PWMMZSKHCRLHKN-MJELMTIXSA-N. The full InChI is InChI=1S/C32H36N10O2S/c1-18(23-7-5-12-40(23)2)42-31-21(26(38-42)22-9-13-41(37-22)14-15-43)17-35-30(36-31)27-19-6-3-10-32(28(19)44-39-27)11-4-8-24-25(32)20(16-33)29(34)45-24/h9,13,17-18,23,43H,3-8,10-12,14-15,34H2,1-2H3/t18-,23-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 624.78 g/mol, XLogP of 4.47, 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-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 178105791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).