3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide

C28H36N6O2 — CID 118254743

About 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide

3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide (PubChem CID 118254743) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide
• PubChem CID: 118254743
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide
• SMILES: C#CC1CN(C(=O)NC2(C)CCN3CCC2CC3)CCN1c1nccc(-c2ccc(COC)cc2)n1
• InChI: InChI=1S/C28H36N6O2/c1-4-24-19-33(27(35)31-28(2)12-16-32-14-10-23(28)11-15-32)17-18-34(24)26-29-13-9-25(30-26)22-7-5-21(6-8-22)20-36-3/h1,5-9,13,23-24H,10-12,14-20H2,2-3H3,(H,31,35)
• InChIKey: VXXHVUOWDUORNV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide?

The IUPAC name of 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide (CID 118254743) is 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide?

The canonical SMILES for 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide is C#CC1CN(C(=O)NC2(C)CCN3CCC2CC3)CCN1c1nccc(-c2ccc(COC)cc2)n1.

What is the InChIKey of 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide?

The InChIKey is VXXHVUOWDUORNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-4-24-19-33(27(35)31-28(2)12-16-32-14-10-23(28)11-15-32)17-18-34(24)26-29-13-9-25(30-26)22-7-5-21(6-8-22)20-36-3/h1,5-9,13,23-24H,10-12,14-20H2,2-3H3,(H,31,35).

What are the key properties of 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide?

3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 118254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).