4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

C34H37N7O3 — CID 155225850

About 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 155225850) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
• PubChem CID: 155225850
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
• SMILES: CN(C)CC=CC(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)c1
• InChI: InChI=1S/C34H37N7O3/c1-40(2)18-6-9-32(42)38-28-8-5-7-24(19-28)10-17-33(43)39-30-20-29(22-35-23-30)37-31-16-15-27(21-36-31)25-11-13-26(14-12-25)34(44)41(3)4/h5-9,11-16,19-23H,10,17-18H2,1-4H3,(H,36,37)(H,38,42)(H,39,43)
• InChIKey: CRHWKWIJJCUNAG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.22
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 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (CID 155225850) is 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)CC=CC(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)c1.

What is the InChIKey of 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?

The InChIKey is CRHWKWIJJCUNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-40(2)18-6-9-32(42)38-28-8-5-7-24(19-28)10-17-33(43)39-30-20-29(22-35-23-30)37-31-16-15-27(21-36-31)25-11-13-26(14-12-25)34(44)41(3)4/h5-9,11-16,19-23H,10,17-18H2,1-4H3,(H,36,37)(H,38,42)(H,39,43).

What are the key properties of 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?

4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 591.72 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155225850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).