3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide

C27H39N7O3 — CID 167487465

About 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide

3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide (PubChem CID 167487465) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide
• PubChem CID: 167487465
• Molecular Formula: C27H39N7O3
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.31
• IUPAC Name: 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide
• SMILES: CCc1nc(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c2)c(C(N)=O)nc1CC
• InChI: InChI=1S/C27H39N7O3/c1-7-21-22(8-2)32-26(24(31-21)25(28)36)30-20-12-9-11-19(17-20)14-15-29-27(37)18(3)34(6)23(35)13-10-16-33(4)5/h9-13,17-18H,7-8,14-16H2,1-6H3,(H2,28,36)(H,29,37)(H,30,32)/b13-10+/t18-/m0/s1
• InChIKey: BYFYYHJXGBIYRU-HGZMWJMZSA-N
• XLogP: 2.07
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide (CID 167487465) is 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide is CCc1nc(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c2)c(C(N)=O)nc1CC.

What is the InChIKey of 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide?

The InChIKey is BYFYYHJXGBIYRU-HGZMWJMZSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-7-21-22(8-2)32-26(24(31-21)25(28)36)30-20-12-9-11-19(17-20)14-15-29-27(37)18(3)34(6)23(35)13-10-16-33(4)5/h9-13,17-18H,7-8,14-16H2,1-6H3,(H2,28,36)(H,29,37)(H,30,32)/b13-10+/t18-/m0/s1.

What are the key properties of 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide?

3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide has a molecular weight of 509.66 g/mol, XLogP of 2.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide is sourced from PubChem (CID 167487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).