N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C27H36N8O2 — CID 22378880

About N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22378880) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 22378880
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc(C(C)(C)C)nn3C)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C27H36N8O2/c1-19(36)28-11-12-29-23-18-24(31-25(30-23)20-9-7-6-8-10-20)34-13-15-35(16-14-34)26(37)21-17-22(27(2,3)4)32-33(21)5/h6-10,17-18H,11-16H2,1-5H3,(H,28,36)(H,29,30,31)
• InChIKey: OFJOHPSMKJFIKL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22378880) is N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3cc(C(C)(C)C)nn3C)CC2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is OFJOHPSMKJFIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-19(36)28-11-12-29-23-18-24(31-25(30-23)20-9-7-6-8-10-20)34-13-15-35(16-14-34)26(37)21-17-22(27(2,3)4)32-33(21)5/h6-10,17-18H,11-16H2,1-5H3,(H,28,36)(H,29,30,31).

What are the key properties of N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 504.64 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22378880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).