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

C30H34ClFN6O2 — CID 68564405

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

N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68564405) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68564405
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccc(F)cc3Cl)OC3CCNCC3)cc12
• InChI: InChI=1S/C30H34ClFN6O2/c1-19(39)34-15-16-35-29-24-18-26(36-30(24)38-28(37-29)21-5-3-2-4-6-21)27(40-23-11-13-33-14-12-23)10-8-20-7-9-22(32)17-25(20)31/h2-7,9,17-18,23,27,33H,8,10-16H2,1H3,(H,34,39)(H2,35,36,37,38)
• InChIKey: WZOXZOKAPDRIFU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• 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	5.41
H-Bond Donors ≤ 5	4
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-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68564405) is N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(CCc3ccc(F)cc3Cl)OC3CCNCC3)cc12.

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

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

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

N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 565.09 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[3-(2-chloro-4-fluorophenyl)-1-piperidin-4-yloxypropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68564405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).