2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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

C34H43N9O3S — CID 178106177

About 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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

2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 178106177) has the molecular formula C34H43N9O3S and a molecular weight of 657.85 g/mol. Its IUPAC name is 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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: 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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: 178106177
• Molecular Formula: C34H43N9O3S
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.32
• IUPAC Name: 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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: COC1CN(c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc3c2cnn3C(C)C2CCCN2C)CC(C)(O)C1
• InChI: InChI=1S/C34H43N9O3S/c1-19(24-9-7-13-41(24)3)43-32-23(16-37-43)31(42-17-20(45-4)14-33(2,44)18-42)38-30(39-32)27-21-8-5-11-34(28(21)46-40-27)12-6-10-25-26(34)22(15-35)29(36)47-25/h16,19-20,24,44H,5-14,17-18,36H2,1-4H3
• InChIKey: JUORUSYQRGTHCH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 178106177) is 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 COC1CN(c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc3c2cnn3C(C)C2CCCN2C)CC(C)(O)C1.

What is the InChIKey of 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 JUORUSYQRGTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O3S/c1-19(24-9-7-13-41(24)3)43-32-23(16-37-43)31(42-17-20(45-4)14-33(2,44)18-42)38-30(39-32)27-21-8-5-11-34(28(21)46-40-27)12-6-10-25-26(34)22(15-35)29(36)47-25/h16,19-20,24,44H,5-14,17-18,36H2,1-4H3.

What are the key properties of 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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?

2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 657.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(3-hydroxy-5-methoxy-3-methylpiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]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 178106177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).