1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H21F2N7O3 — CID 126660670

About 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 126660670) has the molecular formula C25H21F2N7O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 126660670
• Molecular Formula: C25H21F2N7O3
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(F)c4N=O)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H21F2N7O3/c1-2-20(35)33-10-4-5-14(12-33)34-25-21(24(28)29-13-30-25)22(31-34)16-9-8-15(11-18(16)27)37-19-7-3-6-17(26)23(19)32-36/h2-3,6-9,11,13-14H,1,4-5,10,12H2,(H2,28,29,30)
• InChIKey: ZGCFAGSYTYIZHQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 128.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 126660670) is 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(F)c4N=O)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZGCFAGSYTYIZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3/c1-2-20(35)33-10-4-5-14(12-33)34-25-21(24(28)29-13-30-25)22(31-34)16-9-8-15(11-18(16)27)37-19-7-3-6-17(26)23(19)32-36/h2-3,6-9,11,13-14H,1,4-5,10,12H2,(H2,28,29,30).

What are the key properties of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 505.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).