2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H38F3N9O2 — CID 178044716

About 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044716) has the molecular formula C35H38F3N9O2 and a molecular weight of 673.74 g/mol. Its IUPAC name is 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044716
• Molecular Formula: C35H38F3N9O2
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.31
• IUPAC Name: 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CC(Oc1nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)nc2c1cnn2C1CNC12CC(F)(F)C2)C1CC(F)CN1C
• InChI: InChI=1S/C35H38F3N9O2/c1-18(25-11-20(36)15-46(25)2)48-32-23-13-42-47(26-14-41-34(26)16-35(37,38)17-34)31(23)43-30(44-32)28-21-6-4-10-33(29(21)49-45-28)9-3-5-19-7-8-24(40)22(12-39)27(19)33/h7-8,13,18,20,25-26,41H,3-6,9-11,14-17,40H2,1-2H3
• InChIKey: ZHXSCQMMMMWWPT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044716) is 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CC(Oc1nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)nc2c1cnn2C1CNC12CC(F)(F)C2)C1CC(F)CN1C.

What is the InChIKey of 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is ZHXSCQMMMMWWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N9O2/c1-18(25-11-20(36)15-46(25)2)48-32-23-13-42-47(26-14-41-34(26)16-35(37,38)17-34)31(23)43-30(44-32)28-21-6-4-10-33(29(21)49-45-28)9-3-5-19-7-8-24(40)22(12-39)27(19)33/h7-8,13,18,20,25-26,41H,3-6,9-11,14-17,40H2,1-2H3.

What are the key properties of 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 673.74 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[1-(6,6-difluoro-1-azaspiro[3.3]heptan-3-yl)-4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).