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

C26H23F5N6O2S — CID 155371842

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

N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide (PubChem CID 155371842) has the molecular formula C26H23F5N6O2S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide
• PubChem CID: 155371842
• Molecular Formula: C26H23F5N6O2S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)NC1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C26H23F5N6O2S/c1-40-10-19(38)35-12-2-4-13(5-3-12)37-26-20(25(32)33-11-34-26)23(36-37)15-7-6-14(8-16(15)27)39-24-21(30)17(28)9-18(29)22(24)31/h6-9,11-13H,2-5,10H2,1H3,(H,35,38)(H2,32,33,34)
• InChIKey: PDDSKAQMHFOBON-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide (CID 155371842) is N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide.

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

The canonical SMILES for N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide is CSCC(=O)NC1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)CC1.

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

The InChIKey is PDDSKAQMHFOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O2S/c1-40-10-19(38)35-12-2-4-13(5-3-12)37-26-20(25(32)33-11-34-26)23(36-37)15-7-6-14(8-16(15)27)39-24-21(30)17(28)9-18(29)22(24)31/h6-9,11-13H,2-5,10H2,1H3,(H,35,38)(H2,32,33,34).

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

N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide has a molecular weight of 578.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 155371842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).