4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide

C33H33N7O2 — CID 74220695

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 74220695) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 74220695
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: Cc1nc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C
• InChI: InChI=1S/C33H33N7O2/c1-21-22(2)35-33(39-31(21)28-20-34-29-12-6-5-11-27(28)29)38-26-10-7-9-25(19-26)37-32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-40(3)4/h5-17,19-20,34H,18H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39)/b13-8+
• InChIKey: AFDUXWRPPMNYMV-MDWZMJQESA-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide (CID 74220695) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide is Cc1nc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc(-c2c[nH]c3ccccc23)c1C.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is AFDUXWRPPMNYMV-MDWZMJQESA-N. The full InChI is InChI=1S/C33H33N7O2/c1-21-22(2)35-33(39-31(21)28-20-34-29-12-6-5-11-27(28)29)38-26-10-7-9-25(19-26)37-32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-40(3)4/h5-17,19-20,34H,18H2,1-4H3,(H,36,41)(H,37,42)(H,35,38,39)/b13-8+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5,6-dimethylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 74220695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).