(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C34H36F3N9O2 — CID 178044192

About (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044192) has the molecular formula C34H36F3N9O2 and a molecular weight of 659.72 g/mol. Its IUPAC name is (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044192
• Molecular Formula: C34H36F3N9O2
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.29
• IUPAC Name: (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)nc2c1ncn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H36F3N9O2/c1-17(23-10-19(35)13-45(23)2)47-31-27-30(46(16-40-27)24-12-41-33(24)14-34(36,37)15-33)42-29(43-31)26-20-4-3-8-32(28(20)48-44-26)9-7-18-5-6-22(39)21(11-38)25(18)32/h5-6,16-17,19,23-24,41H,3-4,7-10,12-15,39H2,1-2H3/t17-,19+,23-,24+,32-/m0/s1
• InChIKey: AWWIYYAYTAAXAC-BNVZDHHTSA-N
• XLogP: 4.63
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	4.63
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 (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044192) is (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)nc2c1ncn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is AWWIYYAYTAAXAC-BNVZDHHTSA-N. The full InChI is InChI=1S/C34H36F3N9O2/c1-17(23-10-19(35)13-45(23)2)47-31-27-30(46(16-40-27)24-12-41-33(24)14-34(36,37)15-33)42-29(43-31)26-20-4-3-8-32(28(20)48-44-26)9-7-18-5-6-22(39)21(11-38)25(18)32/h5-6,16-17,19,23-24,41H,3-4,7-10,12-15,39H2,1-2H3/t17-,19+,23-,24+,32-/m0/s1.

What are the key properties of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 659.72 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).