1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile

C45H44N6O3 — CID 167451534

About 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile

1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile (PubChem CID 167451534) has the molecular formula C45H44N6O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile
• PubChem CID: 167451534
• Molecular Formula: C45H44N6O3
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.35
• IUPAC Name: 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile
• SMILES: CC(C)N1C(=O)N(Cc2ncnc(OCc3ccccc3)c2OCc2ccccc2)CC1c1ccc(C#Cc2ccc(CN3CCC(C#N)C3)cc2)cc1
• InChI: InChI=1S/C45H44N6O3/c1-33(2)51-42(40-21-19-35(20-22-40)14-13-34-15-17-36(18-16-34)26-49-24-23-39(25-46)27-49)29-50(45(51)52)28-41-43(53-30-37-9-5-3-6-10-37)44(48-32-47-41)54-31-38-11-7-4-8-12-38/h3-12,15-22,32-33,39,42H,23-24,26-31H2,1-2H3
• InChIKey: NDSNTMGASIFYEM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 94.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile (CID 167451534) is 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile is CC(C)N1C(=O)N(Cc2ncnc(OCc3ccccc3)c2OCc2ccccc2)CC1c1ccc(C#Cc2ccc(CN3CCC(C#N)C3)cc2)cc1.

What is the InChIKey of 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

The InChIKey is NDSNTMGASIFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O3/c1-33(2)51-42(40-21-19-35(20-22-40)14-13-34-15-17-36(18-16-34)26-49-24-23-39(25-46)27-49)29-50(45(51)52)28-41-43(53-30-37-9-5-3-6-10-37)44(48-32-47-41)54-31-38-11-7-4-8-12-38/h3-12,15-22,32-33,39,42H,23-24,26-31H2,1-2H3.

What are the key properties of 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile?

1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile has a molecular weight of 716.89 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[4-[1-[[5,6-bis(phenylmethoxy)pyrimidin-4-yl]methyl]-2-oxo-3-propan-2-ylimidazolidin-4-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).