(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C33H41N7O3 — CID 178044619

About (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044619) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-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-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044619
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H41N7O3/c1-19(24-10-7-15-40(24)4)41-26-16-27(42-25-18-36-32(25,2)3)38-31(37-26)29-21-9-6-14-33(30(21)43-39-29)13-5-8-20-11-12-23(35)22(17-34)28(20)33/h11-12,16,19,24-25,36H,5-10,13-15,18,35H2,1-4H3/t19-,24-,25+,33+/m0/s1
• InChIKey: UHIQWYGLFCOADD-PRPXBEIVSA-N
• XLogP: 4.53
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-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-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044619) is (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-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-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-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-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1cc(O[C@@H]2CNC2(C)C)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is UHIQWYGLFCOADD-PRPXBEIVSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-19(24-10-7-15-40(24)4)41-26-16-27(42-25-18-36-32(25,2)3)38-31(37-26)29-21-9-6-14-33(30(21)43-39-29)13-5-8-20-11-12-23(35)22(17-34)28(20)33/h11-12,16,19,24-25,36H,5-10,13-15,18,35H2,1-4H3/t19-,24-,25+,33+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 583.74 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).