1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C27H27FN6O — CID 157316849

IUPAC1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C27H27FN6O/c1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33)
InChIKeyJRFIOWUAVPBLKZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.44
Rot. Bonds7

About 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157316849) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157316849
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C27H27FN6O/c1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33)
InChIKeyJRFIOWUAVPBLKZ-UHFFFAOYSA-N
XLogP5.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157316849) is 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1.
What is the InChIKey of 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is JRFIOWUAVPBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33).
What are the key properties of 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 470.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157316849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).