1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C26H25FN6O — CID 157072100

IUPAC1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25FN6O/c1-2-22(34)13-17-11-18(14-19(27)12-17)24-23-16-28-32-25(23)31-26(30-24)29-20-7-6-8-21(15-20)33-9-4-3-5-10-33/h2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H2,28,29,30,31,32)
InChIKeyUVSQKHDWBVSOIM-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.19
Rot. Bonds7

About 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157072100) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157072100
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H25FN6O/c1-2-22(34)13-17-11-18(14-19(27)12-17)24-23-16-28-32-25(23)31-26(30-24)29-20-7-6-8-21(15-20)33-9-4-3-5-10-33/h2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H2,28,29,30,31,32)
InChIKeyUVSQKHDWBVSOIM-UHFFFAOYSA-N
XLogP5.19
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.19
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-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157072100) is 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is UVSQKHDWBVSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-2-22(34)13-17-11-18(14-19(27)12-17)24-23-16-28-32-25(23)31-26(30-24)29-20-7-6-8-21(15-20)33-9-4-3-5-10-33/h2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H2,28,29,30,31,32).
What are the key properties of 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 456.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157072100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).