4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile

C32H32F2N6O2 — CID 53239181

About 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 53239181) has the molecular formula C32H32F2N6O2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 53239181
• Molecular Formula: C32H32F2N6O2
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.26
• IUPAC Name: 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
• SMILES: Cc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C32H32F2N6O2/c1-22-30(38-16-14-37(15-17-38)19-24-12-10-23(18-35)11-13-24)31(41)40(21-29(36)25-6-3-2-4-7-25)32(42)39(22)20-26-27(33)8-5-9-28(26)34/h2-13,29H,14-17,19-21,36H2,1H3/t29-/m0/s1
• InChIKey: ZMVVDVQCQPYTLP-LJAQVGFWSA-N
• XLogP: 3.54
• TPSA: 100.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile (CID 53239181) is 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile is Cc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is ZMVVDVQCQPYTLP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-22-30(38-16-14-37(15-17-38)19-24-12-10-23(18-35)11-13-24)31(41)40(21-29(36)25-6-3-2-4-7-25)32(42)39(22)20-26-27(33)8-5-9-28(26)34/h2-13,29H,14-17,19-21,36H2,1H3/t29-/m0/s1.

What are the key properties of 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile?

4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 570.64 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 53239181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).