N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C34H39N7O4 — CID 68566617

About N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68566617) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68566617
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCC(Cc4ccccc4)C4=COCO4)CC3)cc12
• InChI: InChI=1S/C34H39N7O4/c1-24(42)35-13-14-36-32-28-21-29(37-33(28)39-31(38-32)26-10-6-3-7-11-26)34(43)41-18-16-40(17-19-41)15-12-27(30-22-44-23-45-30)20-25-8-4-2-5-9-25/h2-11,21-22,27H,12-20,23H2,1H3,(H,35,42)(H2,36,37,38,39)
• InChIKey: GUPXRRAWAVPBIJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68566617) is N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCC(Cc4ccccc4)C4=COCO4)CC3)cc12.

What is the InChIKey of N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is GUPXRRAWAVPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-24(42)35-13-14-36-32-28-21-29(37-33(28)39-31(38-32)26-10-6-3-7-11-26)34(43)41-18-16-40(17-19-41)15-12-27(30-22-44-23-45-30)20-25-8-4-2-5-9-25/h2-11,21-22,27H,12-20,23H2,1H3,(H,35,42)(H2,36,37,38,39).

What are the key properties of N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 609.73 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68566617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).