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

C31H37N7O3 — CID 10289705

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

N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10289705) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]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-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10289705
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COc1ccc(CCCN2CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)cc1
• InChI: InChI=1S/C31H37N7O3/c1-22(39)32-14-15-33-29-26-21-27(34-30(26)36-28(35-29)24-8-4-3-5-9-24)31(40)38-19-17-37(18-20-38)16-6-7-23-10-12-25(41-2)13-11-23/h3-5,8-13,21H,6-7,14-20H2,1-2H3,(H,32,39)(H2,33,34,35,36)
• InChIKey: WSRFRXICOPIOOH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]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-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10289705) is N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]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-(4-methoxyphenyl)propyl]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-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is COc1ccc(CCCN2CCN(C(=O)c3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)cc1.

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

The InChIKey is WSRFRXICOPIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-22(39)32-14-15-33-29-26-21-27(34-30(26)36-28(35-29)24-8-4-3-5-9-24)31(40)38-19-17-37(18-20-38)16-6-7-23-10-12-25(41-2)13-11-23/h3-5,8-13,21H,6-7,14-20H2,1-2H3,(H,32,39)(H2,33,34,35,36).

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

N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 555.68 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10289705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).