2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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

C34H41FN8O2 — CID 178044253

About 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044253) has the molecular formula C34H41FN8O2 and a molecular weight of 612.75 g/mol. Its IUPAC name is 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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: 178044253
• Molecular Formula: C34H41FN8O2
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.33
• IUPAC Name: 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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(N2CCNC3(CC3)C2)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
• InChI: InChI=1S/C34H41FN8O2/c1-20(26-15-22(35)18-42(26)2)44-28-16-27(43-14-13-38-33(19-43)11-12-33)39-32(40-28)30-23-6-4-10-34(31(23)45-41-30)9-3-5-21-7-8-25(37)24(17-36)29(21)34/h7-8,16,20,22,26,38H,3-6,9-15,18-19,37H2,1-2H3
• InChIKey: MOXJFZPLVRAHDK-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	4.30
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-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044253) is 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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(N2CCNC3(CC3)C2)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C.

What is the InChIKey of 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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 MOXJFZPLVRAHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O2/c1-20(26-15-22(35)18-42(26)2)44-28-16-27(43-14-13-38-33(19-43)11-12-33)39-32(40-28)30-23-6-4-10-34(31(23)45-41-30)9-3-5-21-7-8-25(37)24(17-36)29(21)34/h7-8,16,20,22,26,38H,3-6,9-15,18-19,37H2,1-2H3.

What are the key properties of 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 612.75 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).