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

C29H44N8O3 — CID 167487491

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

3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide (PubChem CID 167487491) has the molecular formula C29H44N8O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 167487491
• Molecular Formula: C29H44N8O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.35
• IUPAC Name: 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@@H](C)N(C)C(=O)/C=C/CN(C)C)c2)nc1N(C)C(C)C
• InChI: InChI=1S/C29H44N8O3/c1-9-23-28(36(7)19(2)3)34-27(25(33-23)26(30)39)32-22-13-10-12-21(18-22)15-16-31-29(40)20(4)37(8)24(38)14-11-17-35(5)6/h10-14,18-20H,9,15-17H2,1-8H3,(H2,30,39)(H,31,40)(H,32,34)/b14-11+/t20-/m1/s1
• InChIKey: BOKKFLKTQXTMQM-RDPWEWGOSA-N
• XLogP: 2.35
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.35
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-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide (CID 167487491) is 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide.

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

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

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

The InChIKey is BOKKFLKTQXTMQM-RDPWEWGOSA-N. The full InChI is InChI=1S/C29H44N8O3/c1-9-23-28(36(7)19(2)3)34-27(25(33-23)26(30)39)32-22-13-10-12-21(18-22)15-16-31-29(40)20(4)37(8)24(38)14-11-17-35(5)6/h10-14,18-20H,9,15-17H2,1-8H3,(H2,30,39)(H,31,40)(H,32,34)/b14-11+/t20-/m1/s1.

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

3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 167487491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).