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

C27H27FN6O — CID 157316848

IUPAC1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C27H27FN6O/c1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34/h3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33)
InChIKeyYKDBTIJJMUZHSR-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.44
Rot. Bonds7

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

1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157316848) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157316848
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C27H27FN6O/c1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34/h3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33)
InChIKeyYKDBTIJJMUZHSR-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-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157316848) is 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-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-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is YKDBTIJJMUZHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34/h3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33).
What are the key properties of 1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-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-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).