2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C34H43FN8O3 — CID 178044136

About 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044136) has the molecular formula C34H43FN8O3 and a molecular weight of 630.77 g/mol. Its IUPAC name is 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-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-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044136
• Molecular Formula: C34H43FN8O3
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.34
• IUPAC Name: 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CC(OC1C=C(N2CCNC3(COC3)C2)NC(c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)=N1)C1C(F)CCN1C
• InChI: InChI=1S/C34H43FN8O3/c1-20(30-24(35)9-13-42(30)2)45-27-15-26(43-14-12-38-33(17-43)18-44-19-33)39-32(40-27)29-22-6-4-11-34(31(22)46-41-29)10-3-5-21-7-8-25(37)23(16-36)28(21)34/h7-8,15,20,24,27,30,38H,3-6,9-14,17-19,37H2,1-2H3,(H,39,40)
• InChIKey: MLEIIESFKMQITR-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 137.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-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-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044136) is 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-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-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-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-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CC(OC1C=C(N2CCNC3(COC3)C2)NC(c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)=N1)C1C(F)CCN1C.

What is the InChIKey of 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is MLEIIESFKMQITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN8O3/c1-20(30-24(35)9-13-42(30)2)45-27-15-26(43-14-12-38-33(17-43)18-44-19-33)39-32(40-27)29-22-6-4-11-34(31(22)46-41-29)10-3-5-21-7-8-25(37)23(16-36)28(21)34/h7-8,15,20,24,27,30,38H,3-6,9-14,17-19,37H2,1-2H3,(H,39,40).

What are the key properties of 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 630.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)-1,4-dihydropyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).