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

C27H26N8O — CID 158068205

IUPAC1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILES[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCN(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12
InChIInChI=1S/C27H26N8O/c1-4-22(36)16-18-7-5-8-19(15-18)24-23-25(28-2)32-33-26(23)31-27(30-24)29-20-9-6-10-21(17-20)35-13-11-34(3)12-14-35/h4-10,15,17H,1,11-14,16H2,3H3,(H2,29,30,31,32,33)
InChIKeyRQXPKZQYHDKDOF-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.36
Rot. Bonds7

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

1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158068205) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID158068205
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILES[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCN(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12
InChIInChI=1S/C27H26N8O/c1-4-22(36)16-18-7-5-8-19(15-18)24-23-25(28-2)32-33-26(23)31-27(30-24)29-20-9-6-10-21(17-20)35-13-11-34(3)12-14-35/h4-10,15,17H,1,11-14,16H2,3H3,(H2,29,30,31,32,33)
InChIKeyRQXPKZQYHDKDOF-UHFFFAOYSA-N
XLogP4.36
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068202
1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160714945
1-[4-methoxy-3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159875120
1-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147691524
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 158446665
1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158902056
1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157201234
1-[3-[5-fluoro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one
CID 158749916
N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361623
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158068205) is 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is [C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCN(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12.
What is the InChIKey of 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is RQXPKZQYHDKDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-4-22(36)16-18-7-5-8-19(15-18)24-23-25(28-2)32-33-26(23)31-27(30-24)29-20-9-6-10-21(17-20)35-13-11-34(3)12-14-35/h4-10,15,17H,1,11-14,16H2,3H3,(H2,29,30,31,32,33).
What are the key properties of 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 478.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-isocyano-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158068205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).