5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide

C25H32N6O3 — CID 167487228

About 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide

5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide (PubChem CID 167487228) has the molecular formula C25H32N6O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
• PubChem CID: 167487228
• Molecular Formula: C25H32N6O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.27
• IUPAC Name: 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
• SMILES: [2H]C([2H])([2H])N(C(=O)C=C)[C@@H](C)C(=O)NCCc1cccc(Nc2nc(C3CC3)c(CC)nc2C(N)=O)c1
• InChI: InChI=1S/C25H32N6O3/c1-5-19-21(17-10-11-17)30-24(22(29-19)23(26)33)28-18-9-7-8-16(14-18)12-13-27-25(34)15(3)31(4)20(32)6-2/h6-9,14-15,17H,2,5,10-13H2,1,3-4H3,(H2,26,33)(H,27,34)(H,28,30)/t15-/m0/s1/i4D3
• InChIKey: KBVDAJMYJZWZQP-KYQGHSRQSA-N
• XLogP: 2.45
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide (CID 167487228) is 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide is [2H]C([2H])([2H])N(C(=O)C=C)[C@@H](C)C(=O)NCCc1cccc(Nc2nc(C3CC3)c(CC)nc2C(N)=O)c1.

What is the InChIKey of 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The InChIKey is KBVDAJMYJZWZQP-KYQGHSRQSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-5-19-21(17-10-11-17)30-24(22(29-19)23(26)33)28-18-9-7-8-16(14-18)12-13-27-25(34)15(3)31(4)20(32)6-2/h6-9,14-15,17H,2,5,10-13H2,1,3-4H3,(H2,26,33)(H,27,34)(H,28,30)/t15-/m0/s1/i4D3.

What are the key properties of 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-6-ethyl-3-[3-[2-[[(2S)-2-[prop-2-enoyl(trideuteriomethyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 167487228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).