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

C23H17F5N6O2 — CID 118494312

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

N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide (PubChem CID 118494312) has the molecular formula C23H17F5N6O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide
• PubChem CID: 118494312
• Molecular Formula: C23H17F5N6O2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)Cn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C23H17F5N6O2/c1-3-16(35)32-10(2)8-34-23-17(22(29)30-9-31-23)20(33-34)12-5-4-11(6-13(12)24)36-21-18(27)14(25)7-15(26)19(21)28/h3-7,9-10H,1,8H2,2H3,(H,32,35)(H2,29,30,31)
• InChIKey: YSSJFHDJOGPKFI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide (CID 118494312) is N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide is C=CC(=O)NC(C)Cn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21.

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

The InChIKey is YSSJFHDJOGPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N6O2/c1-3-16(35)32-10(2)8-34-23-17(22(29)30-9-31-23)20(33-34)12-5-4-11(6-13(12)24)36-21-18(27)14(25)7-15(26)19(21)28/h3-7,9-10H,1,8H2,2H3,(H,32,35)(H2,29,30,31).

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

N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide has a molecular weight of 504.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 118494312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).