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

C33H39N7O5 — CID 178044244

About (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044244) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044244
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34COC4)nc(-c3noc4c3CCC[C@@]43CCc4ccc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C33H39N7O5/c1-18(24-11-20(41-3)15-40(24)2)43-26-12-27(44-25-14-36-33(25)16-42-17-33)38-31(37-26)29-21-5-4-9-32(30(21)45-39-29)10-8-19-6-7-23(35)22(13-34)28(19)32/h6-7,12,18,20,24-25,36H,4-5,8-11,14-17,35H2,1-3H3/t18-,20+,24-,25+,32-/m0/s1
• InChIKey: HFBULLKITUAZPB-LXEDDCEGSA-N
• XLogP: 2.76
• TPSA: 153.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.76
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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044244) is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34COC4)nc(-c3noc4c3CCC[C@@]43CCc4ccc(N)c(C#N)c43)n2)N(C)C1.

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

The InChIKey is HFBULLKITUAZPB-LXEDDCEGSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-18(24-11-20(41-3)15-40(24)2)43-26-12-27(44-25-14-36-33(25)16-42-17-33)38-31(37-26)29-21-5-4-9-32(30(21)45-39-29)10-8-19-6-7-23(35)22(13-34)28(19)32/h6-7,12,18,20,24-25,36H,4-5,8-11,14-17,35H2,1-3H3/t18-,20+,24-,25+,32-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 613.72 g/mol, XLogP of 2.76, 7 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-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(3R)-6-oxa-1-azaspiro[3.3]heptan-3-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).