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

C27H40N8O3 — CID 167487003

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

3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide (PubChem CID 167487003) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]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]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
• PubChem CID: 167487003
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)CN(C)C(=O)/C=C/CN(C)C)c2)nc1N(C)CC
• InChI: InChI=1S/C27H40N8O3/c1-7-21-27(34(5)8-2)32-26(24(31-21)25(28)38)30-20-12-9-11-19(17-20)14-15-29-22(36)18-35(6)23(37)13-10-16-33(3)4/h9-13,17H,7-8,14-16,18H2,1-6H3,(H2,28,38)(H,29,36)(H,30,32)/b13-10+
• InChIKey: NSSUVPYPSTYLHL-JLHYYAGUSA-N
• XLogP: 1.57
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	1.57
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]acetyl]amino]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]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide (CID 167487003) is 3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]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]acetyl]amino]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]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)CN(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]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide?

The InChIKey is NSSUVPYPSTYLHL-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-7-21-27(34(5)8-2)32-26(24(31-21)25(28)38)30-20-12-9-11-19(17-20)14-15-29-22(36)18-35(6)23(37)13-10-16-33(3)4/h9-13,17H,7-8,14-16,18H2,1-6H3,(H2,28,38)(H,29,36)(H,30,32)/b13-10+.

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

3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 1.57, 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]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 167487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).