2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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

C30H36FN9OS — CID 178105664

About 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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 178105664) has the molecular formula C30H36FN9OS and a molecular weight of 589.75 g/mol. Its IUPAC name is 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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: 178105664
• Molecular Formula: C30H36FN9OS
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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(C)CN(C)c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C1CN(C)CC1F
• InChI: InChI=1S/C30H36FN9OS/c1-16(2)13-39(4)28-19-12-34-40(21-15-38(3)14-20(21)31)29(19)36-27(35-28)24-17-7-5-9-30(25(17)41-37-24)10-6-8-22-23(30)18(11-32)26(33)42-22/h12,16,20-21H,5-10,13-15,33H2,1-4H3
• InChIKey: HSPYPMZUDXXOON-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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 178105664) is 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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(C)CN(C)c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C1CN(C)CC1F.

What is the InChIKey of 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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 HSPYPMZUDXXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9OS/c1-16(2)13-39(4)28-19-12-34-40(21-15-38(3)14-20(21)31)29(19)36-27(35-28)24-17-7-5-9-30(25(17)41-37-24)10-6-8-22-23(30)18(11-32)26(33)42-22/h12,16,20-21H,5-10,13-15,33H2,1-4H3.

What are the key properties of 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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 589.75 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]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 178105664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).