ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen

C24H30N6O2 — CID 171511694

About ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen

ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen (PubChem CID 171511694) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen.

Molecular Properties

• Compound Name: ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen
• PubChem CID: 171511694
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen
• SMILES: [H]/N=C(/C)O/C(=N\[H])C1CCC[C@@H](C)N1C(=O)Nc1ccc(C)c(-c2cnc3cccn3c2)c1.[H][H]
• InChI: InChI=1S/C24H28N6O2.H2/c1-15-9-10-19(12-20(15)18-13-27-22-8-5-11-29(22)14-18)28-24(31)30-16(2)6-4-7-21(30)23(26)32-17(3)25;/h5,8-14,16,21,25-26H,4,6-7H2,1-3H3,(H,28,31);1H/b25-17-,26-23-;/t16-,21?;/m1./s1
• InChIKey: LNJLDXBJLLDVRL-MSBHVDCZSA-N
• XLogP: 5.32
• TPSA: 106.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen?

The IUPAC name of ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen (CID 171511694) is ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen.

What is the SMILES notation for ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen?

The canonical SMILES for ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen is [H]/N=C(/C)O/C(=N\[H])C1CCC[C@@H](C)N1C(=O)Nc1ccc(C)c(-c2cnc3cccn3c2)c1.[H][H].

What is the InChIKey of ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen?

The InChIKey is LNJLDXBJLLDVRL-MSBHVDCZSA-N. The full InChI is InChI=1S/C24H28N6O2.H2/c1-15-9-10-19(12-20(15)18-13-27-22-8-5-11-29(22)14-18)28-24(31)30-16(2)6-4-7-21(30)23(26)32-17(3)25;/h5,8-14,16,21,25-26H,4,6-7H2,1-3H3,(H,28,31);1H/b25-17-,26-23-;/t16-,21?;/m1./s1.

What are the key properties of ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen?

ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen has a molecular weight of 434.54 g/mol, XLogP of 5.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl (6R)-6-methyl-1-[(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)carbamoyl]piperidine-2-carboximidate;molecular hydrogen is sourced from PubChem (CID 171511694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).