2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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

C35H43N11O2S — CID 178106270

About 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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

2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 178106270) has the molecular formula C35H43N11O2S and a molecular weight of 681.87 g/mol. Its IUPAC name is 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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: 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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: 178106270
• Molecular Formula: C35H43N11O2S
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.33
• IUPAC Name: 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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: CC(C1CCCN1C)n1nc(-c2ccn(C)n2)c2c(NCC(C)(C)O)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C35H43N11O2S/c1-19(23-10-8-15-44(23)4)46-33-25(28(42-46)22-12-16-45(5)41-22)31(38-18-34(2,3)47)39-32(40-33)27-20-9-6-13-35(29(20)48-43-27)14-7-11-24-26(35)21(17-36)30(37)49-24/h12,16,19,23,47H,6-11,13-15,18,37H2,1-5H3,(H,38,39,40)
• InChIKey: UTTKLOVGIYWXPZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 172.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 178106270) is 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 CC(C1CCCN1C)n1nc(-c2ccn(C)n2)c2c(NCC(C)(C)O)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 UTTKLOVGIYWXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N11O2S/c1-19(23-10-8-15-44(23)4)46-33-25(28(42-46)22-12-16-45(5)41-22)31(38-18-34(2,3)47)39-32(40-33)27-20-9-6-13-35(29(20)48-43-27)14-7-11-24-26(35)21(17-36)30(37)49-24/h12,16,19,23,47H,6-11,13-15,18,37H2,1-5H3,(H,38,39,40).

What are the key properties of 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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?

2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 681.87 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(1-methylpyrazol-3-yl)-1-[1-(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 178106270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).