4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C33H28FN7O — CID 177136720

About 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136720) has the molecular formula C33H28FN7O and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177136720
• Molecular Formula: C33H28FN7O
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)COc4cc(F)ccc4-5)cc3)CC2)n1
• InChI: InChI=1S/C33H28FN7O/c34-25-10-11-27-28(18-25)42-21-41-32(24-4-2-1-3-5-24)31(39-33(27)41)23-8-6-22(7-9-23)20-40-16-13-26(14-17-40)37-29-12-15-36-30(19-35)38-29/h1-12,15,18,26H,13-14,16-17,20-21H2,(H,36,37,38)
• InChIKey: NTJLAFOGFBQRMR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136720) is 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)COc4cc(F)ccc4-5)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is NTJLAFOGFBQRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O/c34-25-10-11-27-28(18-25)42-21-41-32(24-4-2-1-3-5-24)31(39-33(27)41)23-8-6-22(7-9-23)20-40-16-13-26(14-17-40)37-29-12-15-36-30(19-35)38-29/h1-12,15,18,26H,13-14,16-17,20-21H2,(H,36,37,38).

What are the key properties of 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 557.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-(8-fluoro-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).