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

C24H20F5N9O3 — CID 137148311

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

3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide (PubChem CID 137148311) has the molecular formula C24H20F5N9O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide
• PubChem CID: 137148311
• Molecular Formula: C24H20F5N9O3
• Molecular Weight: 577.47 g/mol
• Exact Mass: 577.16
• IUPAC Name: 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide
• SMILES: CN/C(=N\[N+](=O)[O-])N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H20F5N9O3/c1-31-24(35-38(39)40)36-6-2-3-11(9-36)37-23-17(22(30)32-10-33-23)20(34-37)13-5-4-12(7-14(13)25)41-21-18(28)15(26)8-16(27)19(21)29/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,31,35)(H2,30,32,33)
• InChIKey: YYIZHHPZVAUDIP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 149.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide (CID 137148311) is 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide.

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

The canonical SMILES for 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide is CN/C(=N\[N+](=O)[O-])N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is YYIZHHPZVAUDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N9O3/c1-31-24(35-38(39)40)36-6-2-3-11(9-36)37-23-17(22(30)32-10-33-23)20(34-37)13-5-4-12(7-14(13)25)41-21-18(28)15(26)8-16(27)19(21)29/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,31,35)(H2,30,32,33).

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

3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide has a molecular weight of 577.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyl-N'-nitropiperidine-1-carboximidamide is sourced from PubChem (CID 137148311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).