4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C29H28N6O3 — CID 122584157

About 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584157) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• PubChem CID: 122584157
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• SMILES: CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)OCC(=O)N4C)c3nccn23)C1
• InChI: InChI=1S/C29H28N6O3/c1-33-12-3-4-20(16-33)17-38-29-32-27(21-7-5-19(15-30)6-8-21)26(28-31-11-13-35(28)29)22-9-10-23-24(14-22)37-18-25(36)34(23)2/h5-11,13-14,20H,3-4,12,16-18H2,1-2H3/t20-/m1/s1
• InChIKey: HKNIZABOQXSKMU-HXUWFJFHSA-N
• XLogP: 4.01
• TPSA: 95.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584157) is 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc4c(c3)OCC(=O)N4C)c3nccn23)C1.

What is the InChIKey of 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The InChIKey is HKNIZABOQXSKMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-33-12-3-4-20(16-33)17-38-29-32-27(21-7-5-19(15-30)6-8-21)26(28-31-11-13-35(28)29)22-9-10-23-24(14-22)37-18-25(36)34(23)2/h5-11,13-14,20H,3-4,12,16-18H2,1-2H3/t20-/m1/s1.

What are the key properties of 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 508.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).