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

C26H26FN7O — CID 158068202

IUPAC1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C26H26FN7O/c1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32)
InChIKeyVJALIEVGLKXNLG-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.95
Rot. Bonds7

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

1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158068202) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID158068202
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C26H26FN7O/c1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32)
InChIKeyVJALIEVGLKXNLG-UHFFFAOYSA-N
XLogP3.95
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068205
1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147691524
1-[4-methoxy-3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159875120
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157201234
1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158501429
N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361623
1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160714945
4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 158446665
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
(E)-1-[3-[3-anilino-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-[3-(3-fluoroanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-[3-(4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(3-fluorophenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 158446661
1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160680317

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158068202) is 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(F)c23)c1.
What is the InChIKey of 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is VJALIEVGLKXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32).
What are the key properties of 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 471.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158068202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).