3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide

C24H31N7O3 — CID 167487406

About 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide

3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide (PubChem CID 167487406) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
• PubChem CID: 167487406
• Molecular Formula: C24H31N7O3
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.25
• IUPAC Name: 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
• SMILES: CC#CC(=O)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C)c(CC)nc2C(N)=O)c1
• InChI: InChI=1S/C24H31N7O3/c1-6-9-20(33)31(5)15-19(32)26-13-12-16-10-8-11-17(14-16)27-23-21(22(25)34)28-18(7-2)24(29-23)30(3)4/h8,10-11,14H,7,12-13,15H2,1-5H3,(H2,25,34)(H,26,32)(H,27,29)
• InChIKey: AIJWKUDFCOVDGM-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide (CID 167487406) is 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide is CC#CC(=O)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C)c(CC)nc2C(N)=O)c1.

What is the InChIKey of 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide?

The InChIKey is AIJWKUDFCOVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-6-9-20(33)31(5)15-19(32)26-13-12-16-10-8-11-17(14-16)27-23-21(22(25)34)28-18(7-2)24(29-23)30(3)4/h8,10-11,14H,7,12-13,15H2,1-5H3,(H2,25,34)(H,26,32)(H,27,29).

What are the key properties of 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide?

3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 167487406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).