5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide

C32H42N8O2 — CID 118115154

About 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide

5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118115154) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118115154
• Molecular Formula: C32H42N8O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.34
• IUPAC Name: 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nc(N4CCCC(NC(=O)c5ccc(C(C)(C)C)cc5)C4)cnc3C(N)=O)cc2)CC1
• InChI: InChI=1S/C32H42N8O2/c1-32(2,3)23-9-7-22(8-10-23)31(42)36-25-6-5-15-40(21-25)27-20-34-28(29(33)41)30(37-27)35-24-11-13-26(14-12-24)39-18-16-38(4)17-19-39/h7-14,20,25H,5-6,15-19,21H2,1-4H3,(H2,33,41)(H,35,37)(H,36,42)
• InChIKey: ITGUQNXUVZYULD-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 118115154) is 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(N4CCCC(NC(=O)c5ccc(C(C)(C)C)cc5)C4)cnc3C(N)=O)cc2)CC1.

What is the InChIKey of 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The InChIKey is ITGUQNXUVZYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-32(2,3)23-9-7-22(8-10-23)31(42)36-25-6-5-15-40(21-25)27-20-34-28(29(33)41)30(37-27)35-24-11-13-26(14-12-24)39-18-16-38(4)17-19-39/h7-14,20,25H,5-6,15-19,21H2,1-4H3,(H2,33,41)(H,35,37)(H,36,42).

What are the key properties of 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?

5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 570.74 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).