6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide

C25H35N7O3 — CID 167486906

About 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide (PubChem CID 167486906) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide
• PubChem CID: 167486906
• Molecular Formula: C25H35N7O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.28
• IUPAC Name: 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide
• SMILES: C=CC(=O)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(CC)nc2C(N)=O)c1
• InChI: InChI=1S/C25H35N7O3/c1-7-19-25(32(6)16(3)4)30-24(22(29-19)23(26)35)28-18-11-9-10-17(14-18)12-13-27-20(33)15-31(5)21(34)8-2/h8-11,14,16H,2,7,12-13,15H2,1,3-6H3,(H2,26,35)(H,27,33)(H,28,30)
• InChIKey: JEAVCWNXMSMJCK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.03
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 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide (CID 167486906) is 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide is C=CC(=O)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(CC)nc2C(N)=O)c1.

What is the InChIKey of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The InChIKey is JEAVCWNXMSMJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-7-19-25(32(6)16(3)4)30-24(22(29-19)23(26)35)28-18-11-9-10-17(14-18)12-13-27-20(33)15-31(5)21(34)8-2/h8-11,14,16H,2,7,12-13,15H2,1,3-6H3,(H2,26,35)(H,27,33)(H,28,30).

What are the key properties of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 167486906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).