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

C26H24ClFN6O — CID 161114049

IUPAC1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H24ClFN6O/c1-2-18(35)12-16-6-9-22(28)19(13-16)24-20-15-29-33-25(20)32-26(31-24)30-17-7-8-21(27)23(14-17)34-10-4-3-5-11-34/h2,6-9,13-15H,1,3-5,10-12H2,(H2,29,30,31,32,33)
InChIKeyPOZBTEAATFIXPL-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.84
Rot. Bonds7

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

1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one (PubChem CID 161114049) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one
PubChem CID161114049
Molecular FormulaC26H24ClFN6O
Molecular Weight490.97 g/mol
Exact Mass490.17
IUPAC Name1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H24ClFN6O/c1-2-18(35)12-16-6-9-22(28)19(13-16)24-20-15-29-33-25(20)32-26(31-24)30-17-7-8-21(27)23(14-17)34-10-4-3-5-11-34/h2,6-9,13-15H,1,3-5,10-12H2,(H2,29,30,31,32,33)
InChIKeyPOZBTEAATFIXPL-UHFFFAOYSA-N
XLogP5.84
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801139
N-(2-chlorophenyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801243
N-(2-chlorophenyl)-1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802628
N-(4-chlorophenyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803109
1-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172460657
1-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172461573
N-{4-Chloro-3-[1-(2-diethylamino-ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino]-phenyl}-3-trifluoromethyl-benzamide
CID 16747001
[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone
CID 59400111
[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 59400293
3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-3H-quinolin-4-one
CID 60053772
N-[4-Chloro-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-phenyl]-3-trifluoromethyl-benzamide
CID 69239875
3-(2-chlorophenyl)-5-fluoro-2-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethyl]-1H-quinolin-4-one
CID 91287856

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one (CID 161114049) is 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one?
The InChIKey is POZBTEAATFIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c1-2-18(35)12-16-6-9-22(28)19(13-16)24-20-15-29-33-25(20)32-26(31-24)30-17-7-8-21(27)23(14-17)34-10-4-3-5-11-34/h2,6-9,13-15H,1,3-5,10-12H2,(H2,29,30,31,32,33).
What are the key properties of 1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one?
1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one has a molecular weight of 490.97 g/mol, XLogP of 5.84, 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-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one is sourced from PubChem (CID 161114049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).