2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide

C24H26N8O3 — CID 59442086

About 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide

2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide (PubChem CID 59442086) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide
• PubChem CID: 59442086
• Molecular Formula: C24H26N8O3
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.21
• IUPAC Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide
• SMILES: Cc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2ccccc2C(=O)NO)c2cc[nH]c2n1
• InChI: InChI=1S/C24H26N8O3/c1-14-8-9-15(26-20(33)13-32(2)3)12-19(14)28-24-29-21-17(10-11-25-21)22(30-24)27-18-7-5-4-6-16(18)23(34)31-35/h4-12,35H,13H2,1-3H3,(H,26,33)(H,31,34)(H3,25,27,28,29,30)
• InChIKey: DACXUIVSGAZKJQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 147.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide?

The IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide (CID 59442086) is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide.

What is the SMILES notation for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide?

The canonical SMILES for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide is Cc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2ccccc2C(=O)NO)c2cc[nH]c2n1.

What is the InChIKey of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide?

The InChIKey is DACXUIVSGAZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-14-8-9-15(26-20(33)13-32(2)3)12-19(14)28-24-29-21-17(10-11-25-21)22(30-24)27-18-7-5-4-6-16(18)23(34)31-35/h4-12,35H,13H2,1-3H3,(H,26,33)(H,31,34)(H3,25,27,28,29,30).

What are the key properties of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide?

2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide has a molecular weight of 474.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 59442086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).