6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

C33H40F2N8O2 — CID 178044262

About 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (PubChem CID 178044262) has the molecular formula C33H40F2N8O2 and a molecular weight of 618.73 g/mol. Its IUPAC name is 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• PubChem CID: 178044262
• Molecular Formula: C33H40F2N8O2
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.32
• IUPAC Name: 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• SMILES: CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)cc(N4CCNC5(C4)CC(F)(F)C5)n3)noc21
• InChI: InChI=1S/C33H40F2N8O2/c1-3-20-9-10-25(37)24(15-36)28(20)22-7-4-8-23-29(41-45-30(22)23)31-39-26(14-27(40-31)44-16-21-6-5-12-42(21)2)43-13-11-38-32(19-43)17-33(34,35)18-32/h9-10,14,21-22,38H,3-8,11-13,16-19,37H2,1-2H3
• InChIKey: JWXREWKWPAJXKA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.67
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 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The IUPAC name of 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (CID 178044262) is 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

What is the SMILES notation for 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The canonical SMILES for 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)cc(N4CCNC5(C4)CC(F)(F)C5)n3)noc21.

What is the InChIKey of 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The InChIKey is JWXREWKWPAJXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N8O2/c1-3-20-9-10-25(37)24(15-36)28(20)22-7-4-8-23-29(41-45-30(22)23)31-39-26(14-27(40-31)44-16-21-6-5-12-42(21)2)43-13-11-38-32(19-43)17-33(34,35)18-32/h9-10,14,21-22,38H,3-8,11-13,16-19,37H2,1-2H3.

What are the key properties of 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile has a molecular weight of 618.73 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is sourced from PubChem (CID 178044262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).