4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide

C29H29N7O3 — CID 163563117

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide (PubChem CID 163563117) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide
• PubChem CID: 163563117
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cncc(O)c2)n1
• InChI: InChI=1S/C29H29N7O3/c1-19-6-9-23(16-26(19)35-29-31-13-12-25(34-29)21-15-24(37)18-30-17-21)33-28(39)20-7-10-22(11-8-20)32-27(38)5-4-14-36(2)3/h4-13,15-18,37H,14H2,1-3H3,(H,32,38)(H,33,39)(H,31,34,35)/b5-4+
• InChIKey: FSYAZIXNAJOXPN-SNAWJCMRSA-N
• XLogP: 4.60
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide (CID 163563117) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cncc(O)c2)n1.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide?

The InChIKey is FSYAZIXNAJOXPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-19-6-9-23(16-26(19)35-29-31-13-12-25(34-29)21-15-24(37)18-30-17-21)33-28(39)20-7-10-22(11-8-20)32-27(38)5-4-14-36(2)3/h4-13,15-18,37H,14H2,1-3H3,(H,32,38)(H,33,39)(H,31,34,35)/b5-4+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide has a molecular weight of 523.60 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 163563117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).