3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide

C27H37N7O3 — CID 167487488

About 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide

3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide (PubChem CID 167487488) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide
• PubChem CID: 167487488
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN3CCC3)c2)nc1C
• InChI: InChI=1S/C27H37N7O3/c1-5-22-18(2)30-26(24(32-22)25(28)36)31-21-10-6-9-20(17-21)12-13-29-27(37)19(3)33(4)23(35)11-7-14-34-15-8-16-34/h6-7,9-11,17,19H,5,8,12-16H2,1-4H3,(H2,28,36)(H,29,37)(H,30,31)/b11-7+/t19-/m0/s1
• InChIKey: OBINGXZLGQYZKL-SSVWKNEZSA-N
• XLogP: 1.96
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	1.96
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-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide (CID 167487488) is 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN3CCC3)c2)nc1C.

What is the InChIKey of 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide?

The InChIKey is OBINGXZLGQYZKL-SSVWKNEZSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-5-22-18(2)30-26(24(32-22)25(28)36)31-21-10-6-9-20(17-21)12-13-29-27(37)19(3)33(4)23(35)11-7-14-34-15-8-16-34/h6-7,9-11,17,19H,5,8,12-16H2,1-4H3,(H2,28,36)(H,29,37)(H,30,31)/b11-7+/t19-/m0/s1.

What are the key properties of 3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide?

3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 1.96, 12 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-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 167487488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).