2'-amino-3-[4-(3,4-dihydroxy-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

C33H41N9O3S — CID 178106127

About 2'-amino-3-[4-(3,4-dihydroxy-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-(3,4-dihydroxy-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 178106127) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2'-amino-3-[4-(3,4-dihydroxy-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-(3,4-dihydroxy-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: 178106127
• Molecular Formula: C33H41N9O3S
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2'-amino-3-[4-(3,4-dihydroxy-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: CC(C1CCCN1C)n1ncc2c(N3CCC(O)C(C)(O)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C33H41N9O3S/c1-18(22-8-6-13-40(22)3)42-31-21(16-36-42)30(41-14-10-24(43)32(2,44)17-41)37-29(38-31)26-19-7-4-11-33(27(19)45-39-26)12-5-9-23-25(33)20(15-34)28(35)46-23/h16,18,22,24,43-44H,4-14,17,35H2,1-3H3
• InChIKey: ZTTHAUYMTKYGJD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-(3,4-dihydroxy-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-(3,4-dihydroxy-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 178106127) is 2'-amino-3-[4-(3,4-dihydroxy-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-(3,4-dihydroxy-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-(3,4-dihydroxy-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 CC(C1CCCN1C)n1ncc2c(N3CCC(O)C(C)(O)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of 2'-amino-3-[4-(3,4-dihydroxy-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 ZTTHAUYMTKYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-18(22-8-6-13-40(22)3)42-31-21(16-36-42)30(41-14-10-24(43)32(2,44)17-41)37-29(38-31)26-19-7-4-11-33(27(19)45-39-26)12-5-9-23-25(33)20(15-34)28(35)46-23/h16,18,22,24,43-44H,4-14,17,35H2,1-3H3.

What are the key properties of 2'-amino-3-[4-(3,4-dihydroxy-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-(3,4-dihydroxy-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 643.82 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(3,4-dihydroxy-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 178106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).