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

C29H41N7O3 — CID 161306961

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

6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide (PubChem CID 161306961) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide
• PubChem CID: 161306961
• Molecular Formula: C29H41N7O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.33
• IUPAC Name: 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide
• SMILES: C=CC(=O)CCCOc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1CC
• InChI: InChI=1S/C29H41N7O3/c1-4-24(37)7-6-20-39-29-25(5-2)32-26(27(30)38)28(33-29)31-21-8-10-22(11-9-21)35-14-12-23(13-15-35)36-18-16-34(3)17-19-36/h4,8-11,23H,1,5-7,12-20H2,2-3H3,(H2,30,38)(H,31,33)
• InChIKey: VIJMRWIAUUYSRS-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide (CID 161306961) is 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide.

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

The canonical SMILES for 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide is C=CC(=O)CCCOc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)nc1CC.

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

The InChIKey is VIJMRWIAUUYSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-4-24(37)7-6-20-39-29-25(5-2)32-26(27(30)38)28(33-29)31-21-8-10-22(11-9-21)35-14-12-23(13-15-35)36-18-16-34(3)17-19-36/h4,8-11,23H,1,5-7,12-20H2,2-3H3,(H2,30,38)(H,31,33).

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

6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(4-oxohex-5-enoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 161306961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).