5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide

C27H37N7O3 — CID 170307729

About 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide

5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide (PubChem CID 170307729) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide
• PubChem CID: 170307729
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide
• SMILES: Cc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)c2)nc1C1CC1
• InChI: InChI=1S/C27H37N7O3/c1-17-23(20-11-12-20)32-26(24(30-17)25(28)36)31-21-9-6-8-19(16-21)13-14-29-27(37)18(2)34(5)22(35)10-7-15-33(3)4/h6-10,16,18,20H,11-15H2,1-5H3,(H2,28,36)(H,29,37)(H,31,32)/b10-7+
• InChIKey: GEKTUSLGRTZCMS-JXMROGBWSA-N
• XLogP: 2.13
• 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	2.13
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 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide?

The IUPAC name of 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide (CID 170307729) is 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide?

The canonical SMILES for 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide is Cc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)N(C)C(=O)/C=C/CN(C)C)c2)nc1C1CC1.

What is the InChIKey of 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide?

The InChIKey is GEKTUSLGRTZCMS-JXMROGBWSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-17-23(20-11-12-20)32-26(24(30-17)25(28)36)31-21-9-6-8-19(16-21)13-14-29-27(37)18(2)34(5)22(35)10-7-15-33(3)4/h6-10,16,18,20H,11-15H2,1-5H3,(H2,28,36)(H,29,37)(H,31,32)/b10-7+.

What are the key properties of 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide?

5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 170307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).