6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide

C30H44N8O2 — CID 159644679

About 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide

6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide (PubChem CID 159644679) has the molecular formula C30H44N8O2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide
• PubChem CID: 159644679
• Molecular Formula: C30H44N8O2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.36
• IUPAC Name: 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide
• SMILES: C=CC(=O)CCCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c(C(N)=O)nc1CC
• InChI: InChI=1S/C30H44N8O2/c1-5-24(39)8-7-13-32-29-25(6-2)34-27(28(31)40)30(35-29)33-22-9-10-26(21(3)20-22)38-14-11-23(12-15-38)37-18-16-36(4)17-19-37/h5,9-10,20,23H,1,6-8,11-19H2,2-4H3,(H2,31,40)(H2,32,33,35)
• InChIKey: MQUNXLBCUILTKL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide (CID 159644679) is 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide is C=CC(=O)CCCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c(C(N)=O)nc1CC.

What is the InChIKey of 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide?

The InChIKey is MQUNXLBCUILTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O2/c1-5-24(39)8-7-13-32-29-25(6-2)34-27(28(31)40)30(35-29)33-22-9-10-26(21(3)20-22)38-14-11-23(12-15-38)37-18-16-36(4)17-19-37/h5,9-10,20,23H,1,6-8,11-19H2,2-4H3,(H2,31,40)(H2,32,33,35).

What are the key properties of 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide?

6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide has a molecular weight of 548.74 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 159644679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).