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

C31H38N6O3 — CID 10152856

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

N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10152856) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10152856
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COc1ccccc1CCN1CCC(OCc2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
• InChI: InChI=1S/C31H38N6O3/c1-22(38)32-15-16-33-30-27-20-25(34-31(27)36-29(35-30)24-9-4-3-5-10-24)21-40-26-13-18-37(19-14-26)17-12-23-8-6-7-11-28(23)39-2/h3-11,20,26H,12-19,21H2,1-2H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: QXXJDXQNUDETRG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.41
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-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10152856) is N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is COc1ccccc1CCN1CCC(OCc2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1.

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

The InChIKey is QXXJDXQNUDETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-22(38)32-15-16-33-30-27-20-25(34-31(27)36-29(35-30)24-9-4-3-5-10-24)21-40-26-13-18-37(19-14-26)17-12-23-8-6-7-11-28(23)39-2/h3-11,20,26H,12-19,21H2,1-2H3,(H,32,38)(H2,33,34,35,36).

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

N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10152856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).