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

C34H35N7O2 — CID 121312277

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

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 121312277) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 121312277
• Molecular Formula: C34H35N7O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.29
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: CC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C34H35N7O2/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40)/b13-8+
• InChIKey: TWFMMYCBZCJWPK-MDWZMJQESA-N
• XLogP: 6.80
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	6.80
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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (CID 121312277) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is CC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.

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

The InChIKey is TWFMMYCBZCJWPK-MDWZMJQESA-N. The full InChI is InChI=1S/C34H35N7O2/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40)/b13-8+.

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

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 573.70 g/mol, XLogP of 6.80, 10 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-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 121312277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).