N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide

C25H21F5N6O2 — CID 126660675

About N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide

N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide (PubChem CID 126660675) has the molecular formula C25H21F5N6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide
• PubChem CID: 126660675
• Molecular Formula: C25H21F5N6O2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide
• SMILES: CC(=O)NCC1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H21F5N6O2/c1-11(37)32-9-12-2-3-13(6-12)36-25-19(24(31)33-10-34-25)22(35-36)15-5-4-14(7-16(15)26)38-23-20(29)17(27)8-18(28)21(23)30/h4-5,7-8,10,12-13H,2-3,6,9H2,1H3,(H,32,37)(H2,31,33,34)
• InChIKey: JYMSDLQXRZLMGF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide?

The IUPAC name of N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide (CID 126660675) is N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide is CC(=O)NCC1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide?

The InChIKey is JYMSDLQXRZLMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N6O2/c1-11(37)32-9-12-2-3-13(6-12)36-25-19(24(31)33-10-34-25)22(35-36)15-5-4-14(7-16(15)26)38-23-20(29)17(27)8-18(28)21(23)30/h4-5,7-8,10,12-13H,2-3,6,9H2,1H3,(H,32,37)(H2,31,33,34).

What are the key properties of N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide?

N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide has a molecular weight of 532.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]methyl]acetamide is sourced from PubChem (CID 126660675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).