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

C33H36FN9O3 — CID 178044692

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

(3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044692) has the molecular formula C33H36FN9O3 and a molecular weight of 625.71 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044692
• Molecular Formula: C33H36FN9O3
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.29
• IUPAC Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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)nc2c1cnn2[C@@H]1CNC12COC2)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H36FN9O3/c1-17(24-10-19(34)14-42(24)2)45-31-22-12-38-43(25-13-37-33(25)15-44-16-33)30(22)39-29(40-31)27-20-4-3-8-32(28(20)46-41-27)9-7-18-5-6-23(36)21(11-35)26(18)32/h5-6,12,17,19,24-25,37H,3-4,7-10,13-16,36H2,1-2H3/t17-,19+,24-,25+,32-/m0/s1
• InChIKey: OCAXXVKOHJQGTN-RCHYUVKASA-N
• XLogP: 3.23
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044692) is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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)nc2c1cnn2[C@@H]1CNC12COC2)[C@@H]1C[C@@H](F)CN1C.

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

The InChIKey is OCAXXVKOHJQGTN-RCHYUVKASA-N. The full InChI is InChI=1S/C33H36FN9O3/c1-17(24-10-19(34)14-42(24)2)45-31-22-12-38-43(25-13-37-33(25)15-44-16-33)30(22)39-29(40-31)27-20-4-3-8-32(28(20)46-41-27)9-7-18-5-6-23(36)21(11-35)26(18)32/h5-6,12,17,19,24-25,37H,3-4,7-10,13-16,36H2,1-2H3/t17-,19+,24-,25+,32-/m0/s1.

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

(3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 625.71 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).