(3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C33H36FN9O2 — CID 178044503

About (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-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]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044503) has the molecular formula C33H36FN9O2 and a molecular weight of 609.71 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044503
• Molecular Formula: C33H36FN9O2
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.30
• IUPAC Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1cc(-n2cc3c(n2)CN(C)C3)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H36FN9O2/c1-18(26-11-21(34)16-42(26)3)44-28-12-27(43-15-20-14-41(2)17-25(20)39-43)37-32(38-28)30-22-5-4-9-33(31(22)45-40-30)10-8-19-6-7-24(36)23(13-35)29(19)33/h6-7,12,15,18,21,26H,4-5,8-11,14,16-17,36H2,1-3H3/t18-,21+,26-,33-/m0/s1
• InChIKey: SBDLRLGTAOQLHN-NAJKTGOJSA-N
• XLogP: 4.09
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044503) is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-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'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc(-n2cc3c(n2)CN(C)C3)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[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]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is SBDLRLGTAOQLHN-NAJKTGOJSA-N. The full InChI is InChI=1S/C33H36FN9O2/c1-18(26-11-21(34)16-42(26)3)44-28-12-27(43-15-20-14-41(2)17-25(20)39-43)37-32(38-28)30-22-5-4-9-33(31(22)45-40-30)10-8-19-6-7-24(36)23(13-35)29(19)33/h6-7,12,15,18,21,26H,4-5,8-11,14,16-17,36H2,1-3H3/t18-,21+,26-,33-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-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]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 609.71 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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]-6-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).