(7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H38F3N9O2 — CID 178044135

About (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044135) has the molecular formula C35H38F3N9O2 and a molecular weight of 673.74 g/mol. Its IUPAC name is (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044135
• Molecular Formula: C35H38F3N9O2
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.31
• IUPAC Name: (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1ncn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C35H38F3N9O2/c1-18(24-11-20(36)14-46(24)2)48-32-28-31(47(17-41-28)25-13-42-34(25)15-35(37,38)16-34)43-30(44-32)27-21-6-4-10-33(29(21)49-45-27)9-3-5-19-7-8-23(40)22(12-39)26(19)33/h7-8,17-18,20,24-25,42H,3-6,9-11,13-16,40H2,1-2H3/t18-,20+,24-,25+,33+/m0/s1
• InChIKey: PEOFGPNWNOWTDR-WVYVZWNYSA-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 (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044135) is (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1ncn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is PEOFGPNWNOWTDR-WVYVZWNYSA-N. The full InChI is InChI=1S/C35H38F3N9O2/c1-18(24-11-20(36)14-46(24)2)48-32-28-31(47(17-41-28)25-13-42-34(25)15-35(37,38)16-34)43-30(44-32)27-21-6-4-10-33(29(21)49-45-27)9-3-5-19-7-8-23(40)22(12-39)26(19)33/h7-8,17-18,20,24-25,42H,3-6,9-11,13-16,40H2,1-2H3/t18-,20+,24-,25+,33+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-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 (7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).