2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C26H30ClN7O4 — CID 87794405

About 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 87794405) has the molecular formula C26H30ClN7O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 87794405
• Molecular Formula: C26H30ClN7O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)C2CCCO2)cc1
• InChI: InChI=1S/C26H30ClN7O4/c1-37-20-6-4-18(5-7-20)15-29-24(35)13-19-16-32(10-11-34(19)25(36)21-3-2-12-38-21)23-14-22(27)30-26(31-23)33-9-8-28-17-33/h4-9,14,17,19,21H,2-3,10-13,15-16H2,1H3,(H,29,35)
• InChIKey: KPIJQNWLVAPKQP-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 87794405) is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)C2CCCO2)cc1.

What is the InChIKey of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is KPIJQNWLVAPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O4/c1-37-20-6-4-18(5-7-20)15-29-24(35)13-19-16-32(10-11-34(19)25(36)21-3-2-12-38-21)23-14-22(27)30-26(31-23)33-9-8-28-17-33/h4-9,14,17,19,21H,2-3,10-13,15-16H2,1H3,(H,29,35).

What are the key properties of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 540.02 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 87794405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).