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

C32H37F2N9OS — CID 178107466

About 2'-amino-3-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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 178107466) has the molecular formula C32H37F2N9OS and a molecular weight of 633.77 g/mol. Its IUPAC name is 2'-amino-3-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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: 178107466
• Molecular Formula: C32H37F2N9OS
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.28
• IUPAC Name: 2'-amino-3-[4-(3,3-difluoropiperidin-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(N3CCCC(F)(F)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C32H37F2N9OS/c1-18(22-8-5-13-41(22)2)43-30-21(16-37-43)29(42-14-6-12-32(33,34)17-42)38-28(39-30)25-19-7-3-10-31(26(19)44-40-25)11-4-9-23-24(31)20(15-35)27(36)45-23/h16,18,22H,3-14,17,36H2,1-2H3
• InChIKey: WRSWWWBSUPBYRZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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 178107466) is 2'-amino-3-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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(N3CCCC(F)(F)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of 2'-amino-3-[4-(3,3-difluoropiperidin-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 WRSWWWBSUPBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9OS/c1-18(22-8-5-13-41(22)2)43-30-21(16-37-43)29(42-14-6-12-32(33,34)17-42)38-28(39-30)25-19-7-3-10-31(26(19)44-40-25)11-4-9-23-24(31)20(15-35)27(36)45-23/h16,18,22H,3-14,17,36H2,1-2H3.

What are the key properties of 2'-amino-3-[4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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 633.77 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(3,3-difluoropiperidin-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 178107466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).