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

C30H35ClN6O2 — CID 10174977

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

N-[2-[[6-[[1-[2-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10174977) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-[2-[[6-[[1-[2-(3-chlorophenyl)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-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10174977
• Molecular Formula: C30H35ClN6O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[2-[[6-[[1-[2-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(CCc4cccc(Cl)c4)CC3)cc12
• InChI: InChI=1S/C30H35ClN6O2/c1-21(38)32-13-14-33-29-27-19-25(34-30(27)36-28(35-29)23-7-3-2-4-8-23)20-39-26-11-16-37(17-12-26)15-10-22-6-5-9-24(31)18-22/h2-9,18-19,26H,10-17,20H2,1H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: JAIFYTIKYMZIKY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)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-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10174977) is N-[2-[[6-[[1-[2-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(CCc4cccc(Cl)c4)CC3)cc12.

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

The InChIKey is JAIFYTIKYMZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-21(38)32-13-14-33-29-27-19-25(34-30(27)36-28(35-29)23-7-3-2-4-8-23)20-39-26-11-16-37(17-12-26)15-10-22-6-5-9-24(31)18-22/h2-9,18-19,26H,10-17,20H2,1H3,(H,32,38)(H2,33,34,35,36).

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

N-[2-[[6-[[1-[2-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 547.10 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[1-[2-(3-chlorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10174977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).