N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide

C28H30N8O3 — CID 142667946

About N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide

N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide (PubChem CID 142667946) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 142667946
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(NC(=O)c4ccccc4)CC3)cc12
• InChI: InChI=1S/C28H30N8O3/c1-19(37)29-12-13-30-25-22-18-23(31-26(22)33-24(32-25)20-8-4-2-5-9-20)28(39)35-14-16-36(17-15-35)34-27(38)21-10-6-3-7-11-21/h2-11,18H,12-17H2,1H3,(H,29,37)(H,34,38)(H2,30,31,32,33)
• InChIKey: ZZBRAPTWVXZVKD-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 135.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide (CID 142667946) is N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(NC(=O)c4ccccc4)CC3)cc12.

What is the InChIKey of N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide?

The InChIKey is ZZBRAPTWVXZVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-19(37)29-12-13-30-25-22-18-23(31-26(22)33-24(32-25)20-8-4-2-5-9-20)28(39)35-14-16-36(17-15-35)34-27(38)21-10-6-3-7-11-21/h2-11,18H,12-17H2,1H3,(H,29,37)(H,34,38)(H2,30,31,32,33).

What are the key properties of N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide?

N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 526.60 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 142667946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).