2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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

C33H40N10O2S — CID 178104672

About 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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 178104672) has the molecular formula C33H40N10O2S and a molecular weight of 640.82 g/mol. Its IUPAC name is 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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: 178104672
• Molecular Formula: C33H40N10O2S
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.31
• IUPAC Name: 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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)n1nc(C#N)c2c(N(C)CC(C)(C)O)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C33H40N10O2S/c1-18(22-10-8-14-41(22)4)43-31-24(21(16-35)39-43)30(42(5)17-32(2,3)44)37-29(38-31)26-19-9-6-12-33(27(19)45-40-26)13-7-11-23-25(33)20(15-34)28(36)46-23/h18,22,44H,6-14,17,36H2,1-5H3
• InChIKey: BMQPIVALEMOWFL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 169.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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 178104672) is 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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)n1nc(C#N)c2c(N(C)CC(C)(C)O)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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 BMQPIVALEMOWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O2S/c1-18(22-10-8-14-41(22)4)43-31-24(21(16-35)39-43)30(42(5)17-32(2,3)44)37-29(38-31)26-19-9-6-12-33(27(19)45-40-26)13-7-11-23-25(33)20(15-34)28(36)46-23/h18,22,44H,6-14,17,36H2,1-5H3.

What are the key properties of 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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 640.82 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[3-cyano-4-[(2-hydroxy-2-methylpropyl)-methylamino]-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 178104672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).