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

C26H27N7O — CID 159074844

IUPAC1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H27N7O/c1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,27,28,29,30,31)
InChIKeyYQNJKHGUIBIMRJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.81
Rot. Bonds7

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

1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 159074844) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID159074844
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C26H27N7O/c1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,27,28,29,30,31)
InChIKeyYQNJKHGUIBIMRJ-UHFFFAOYSA-N
XLogP3.81
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.81
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

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Pyrazolo[3,4-d]pyrimidine 4
CID 6539955
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
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4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562419
3-ethyl-7-[[4-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
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N-[2-(dimethylamino)ethyl]-4-[(E)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzamide
CID 44307519
N-(3-(3-(6-(2-(dimethylamino)ethylamino)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 45375869
N-(3-(3-(5-(4-methylpiperazin-1-yl)pent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 159074844) is 1-[3-[6-[3-(4-methylpiperazin-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-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is YQNJKHGUIBIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33/h3-9,14,16-17H,1,10-13,15H2,2H3,(H2,27,28,29,30,31).
What are the key properties of 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 453.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159074844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).