3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide

C28H42N8O3 — CID 170307751

About 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide

3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide (PubChem CID 170307751) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
• PubChem CID: 170307751
• Molecular Formula: C28H42N8O3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.34
• IUPAC Name: 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)c2)nc1N(C)CC
• InChI: InChI=1S/C28H42N8O3/c1-8-22-27(35(6)9-2)33-26(24(32-22)25(29)38)31-21-13-10-12-20(18-21)15-16-30-28(39)19(3)36(7)23(37)14-11-17-34(4)5/h10-14,18-19H,8-9,15-17H2,1-7H3,(H2,29,38)(H,30,39)(H,31,33)/b14-11+
• InChIKey: CTIZZNPKFZUEDJ-SDNWHVSQSA-N
• XLogP: 1.96
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide (CID 170307751) is 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)c2)nc1N(C)CC.

What is the InChIKey of 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide?

The InChIKey is CTIZZNPKFZUEDJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-8-22-27(35(6)9-2)33-26(24(32-22)25(29)38)31-21-13-10-12-20(18-21)15-16-30-28(39)19(3)36(7)23(37)14-11-17-34(4)5/h10-14,18-19H,8-9,15-17H2,1-7H3,(H2,29,38)(H,30,39)(H,31,33)/b14-11+.

What are the key properties of 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide?

3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 1.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 170307751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).