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

C23H29BrN6O3 — CID 167487307

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

3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide (PubChem CID 167487307) has the molecular formula C23H29BrN6O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide
• PubChem CID: 167487307
• Molecular Formula: C23H29BrN6O3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide
• SMILES: Cc1nc(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CBr)c2)c(C(N)=O)nc1C
• InChI: InChI=1S/C23H29BrN6O3/c1-14-15(2)28-22(20(27-14)21(25)32)29-18-8-5-7-17(13-18)10-12-26-23(33)16(3)30(4)19(31)9-6-11-24/h5-9,13,16H,10-12H2,1-4H3,(H2,25,32)(H,26,33)(H,28,29)/b9-6+/t16-/m0/s1
• InChIKey: DVSPHXKENGFDJE-FSNWXROXSA-N
• XLogP: 2.39
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide (CID 167487307) is 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide is Cc1nc(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CBr)c2)c(C(N)=O)nc1C.

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

The InChIKey is DVSPHXKENGFDJE-FSNWXROXSA-N. The full InChI is InChI=1S/C23H29BrN6O3/c1-14-15(2)28-22(20(27-14)21(25)32)29-18-8-5-7-17(13-18)10-12-26-23(33)16(3)30(4)19(31)9-6-11-24/h5-9,13,16H,10-12H2,1-4H3,(H2,25,32)(H,26,33)(H,28,29)/b9-6+/t16-/m0/s1.

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

3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide has a molecular weight of 517.43 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(2S)-2-[[(E)-4-bromobut-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 167487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).