4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C33H33N7O2 — CID 123212519

About 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 123212519) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 123212519
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: Cc1ccc2[nH]cc(-c3nc(Nc4cccc(NC(=O)c5ccc(NC(=O)C=CCN(C)C)cc5)c4)ncc3C)c2c1
• InChI: InChI=1S/C33H33N7O2/c1-21-10-15-29-27(17-21)28(20-34-29)31-22(2)19-35-33(39-31)38-26-8-5-7-25(18-26)37-32(42)23-11-13-24(14-12-23)36-30(41)9-6-16-40(3)4/h5-15,17-20,34H,16H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39)
• InChIKey: KXNFOUKHHVBZPZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
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 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 123212519) is 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is Cc1ccc2[nH]cc(-c3nc(Nc4cccc(NC(=O)c5ccc(NC(=O)C=CCN(C)C)cc5)c4)ncc3C)c2c1.

What is the InChIKey of 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is KXNFOUKHHVBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-21-10-15-29-27(17-21)28(20-34-29)31-22(2)19-35-33(39-31)38-26-8-5-7-25(18-26)37-32(42)23-11-13-24(14-12-23)36-30(41)9-6-16-40(3)4/h5-15,17-20,34H,16H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39).

What are the key properties of 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?

4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 123212519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).