6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide

C28H38N6O3 — CID 167486896

About 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide

6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide (PubChem CID 167486896) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide
• PubChem CID: 167486896
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide
• SMILES: Cc1cc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c2)nc1C1CC1
• InChI: InChI=1S/C28H38N6O3/c1-18-16-23(26(29)36)27(32-25(18)21-11-12-21)31-22-9-6-8-20(17-22)13-14-30-28(37)19(2)34(5)24(35)10-7-15-33(3)4/h6-10,16-17,19,21H,11-15H2,1-5H3,(H2,29,36)(H,30,37)(H,31,32)/b10-7+/t19-/m0/s1
• InChIKey: DLCYDNZPZNGWFI-VQFGERMISA-N
• XLogP: 2.73
• TPSA: 120.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	2.73
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 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide?

The IUPAC name of 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide (CID 167486896) is 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide.

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

The canonical SMILES for 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide is Cc1cc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c2)nc1C1CC1.

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

The InChIKey is DLCYDNZPZNGWFI-VQFGERMISA-N. The full InChI is InChI=1S/C28H38N6O3/c1-18-16-23(26(29)36)27(32-25(18)21-11-12-21)31-22-9-6-8-20(17-22)13-14-30-28(37)19(2)34(5)24(35)10-7-15-33(3)4/h6-10,16-17,19,21H,11-15H2,1-5H3,(H2,29,36)(H,30,37)(H,31,32)/b10-7+/t19-/m0/s1.

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

6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 167486896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).