2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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

C36H44F2N8O3 — CID 178044215

About 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 178044215) has the molecular formula C36H44F2N8O3 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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: 178044215
• Molecular Formula: C36H44F2N8O3
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.35
• IUPAC Name: 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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: COC1CCN(C)C1C(C)Oc1cc(N2CCNC3(C2)CC(F)(F)C3)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1
• InChI: InChI=1S/C36H44F2N8O3/c1-21(31-26(47-3)10-14-45(31)2)48-28-16-27(46-15-13-41-34(20-46)18-36(37,38)19-34)42-33(43-28)30-23-7-5-12-35(32(23)49-44-30)11-4-6-22-8-9-25(40)24(17-39)29(22)35/h8-9,16,21,26,31,41H,4-7,10-15,18-20,40H2,1-3H3
• InChIKey: NBOYRTBNFUVOPP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 178044215) is 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 COC1CCN(C)C1C(C)Oc1cc(N2CCNC3(C2)CC(F)(F)C3)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1.

What is the InChIKey of 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 NBOYRTBNFUVOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N8O3/c1-21(31-26(47-3)10-14-45(31)2)48-28-16-27(46-15-13-41-34(20-46)18-36(37,38)19-34)42-33(43-28)30-23-7-5-12-35(32(23)49-44-30)11-4-6-22-8-9-25(40)24(17-39)29(22)35/h8-9,16,21,26,31,41H,4-7,10-15,18-20,40H2,1-3H3.

What are the key properties of 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 674.80 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[1-(3-methoxy-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 178044215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).