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

C26H25FN6O — CID 158501429

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

1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158501429) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158501429
• Molecular Formula: C26H25FN6O
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.21
• IUPAC Name: 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C26H25FN6O/c1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-22(27)23(15-19)33-11-4-3-5-12-33/h2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32)
• InChIKey: ZTMQOTZGDBYWAM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 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) is 1-[3-[6-(4-fluoro-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-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.

What is the InChIKey of 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is ZTMQOTZGDBYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-22(27)23(15-19)33-11-4-3-5-12-33/h2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32).

What are the key properties of 1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[6-(4-fluoro-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-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).