2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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

C33H40FN7O3 — CID 178044309

About 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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

2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 178044309) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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: 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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: 178044309
• Molecular Formula: C33H40FN7O3
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.32
• IUPAC Name: 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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: CC(Oc1cc(OC2CNC2(C)C)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
• InChI: InChI=1S/C33H40FN7O3/c1-18(24-13-20(34)17-41(24)4)42-26-14-27(43-25-16-37-32(25,2)3)39-31(38-26)29-21-8-6-12-33(30(21)44-40-29)11-5-7-19-9-10-23(36)22(15-35)28(19)33/h9-10,14,18,20,24-25,37H,5-8,11-13,16-17,36H2,1-4H3
• InChIKey: AWQFTDSRFVEXAN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.48
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 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 178044309) is 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 CC(Oc1cc(OC2CNC2(C)C)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C.

What is the InChIKey of 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 AWQFTDSRFVEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-18(24-13-20(34)17-41(24)4)42-26-14-27(43-25-16-37-32(25,2)3)39-31(38-26)29-21-8-6-12-33(30(21)44-40-29)11-5-7-19-9-10-23(36)22(15-35)28(19)33/h9-10,14,18,20,24-25,37H,5-8,11-13,16-17,36H2,1-4H3.

What are the key properties of 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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?

2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 601.73 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(4-fluoro-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 178044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).