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

C30H34ClFN6O2 — CID 10175105

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

N-[2-[[6-[[1-[2-(2-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10175105) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[2-[[6-[[1-[2-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10175105
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[2-[[6-[[1-[2-(2-chloro-6-fluorophenyl)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(CCc4c(F)cccc4Cl)CC3)cc12
• InChI: InChI=1S/C30H34ClFN6O2/c1-20(39)33-13-14-34-29-25-18-22(35-30(25)37-28(36-29)21-6-3-2-4-7-21)19-40-23-10-15-38(16-11-23)17-12-24-26(31)8-5-9-27(24)32/h2-9,18,23H,10-17,19H2,1H3,(H,33,39)(H2,34,35,36,37)
• InChIKey: MQXONFLRWCZSBR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	5.19
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-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10175105) is N-[2-[[6-[[1-[2-(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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(CCc4c(F)cccc4Cl)CC3)cc12.

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

The InChIKey is MQXONFLRWCZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c1-20(39)33-13-14-34-29-25-18-22(35-30(25)37-28(36-29)21-6-3-2-4-7-21)19-40-23-10-15-38(16-11-23)17-12-24-26(31)8-5-9-27(24)32/h2-9,18,23H,10-17,19H2,1H3,(H,33,39)(H2,34,35,36,37).

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

N-[2-[[6-[[1-[2-(2-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 565.09 g/mol, XLogP of 5.19, 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-(2-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10175105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).