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

C27H29N7O2 — CID 159875120

IUPAC1-[4-methoxy-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)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C27H29N7O2/c1-4-21(35)14-18-8-9-24(36-3)22(15-18)25-23-17-28-32-26(23)31-27(30-25)29-19-6-5-7-20(16-19)34-12-10-33(2)11-13-34/h4-9,15-17H,1,10-14H2,2-3H3,(H2,28,29,30,31,32)
InChIKeyQECVOFPVUHHDNF-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.82
Rot. Bonds8

About 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

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 (PubChem CID 159875120) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-methoxy-3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID159875120
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name1-[4-methoxy-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)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C27H29N7O2/c1-4-21(35)14-18-8-9-24(36-3)22(15-18)25-23-17-28-32-26(23)31-27(30-25)29-19-6-5-7-20(16-19)34-12-10-33(2)11-13-34/h4-9,15-17H,1,10-14H2,2-3H3,(H2,28,29,30,31,32)
InChIKeyQECVOFPVUHHDNF-UHFFFAOYSA-N
XLogP3.82
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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-[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
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123487357
1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159065272
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146233
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
1-[3-[5-fluoro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one
CID 158749916
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
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-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
CID 158669123
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of 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?
The InChIKey is QECVOFPVUHHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-4-21(35)14-18-8-9-24(36-3)22(15-18)25-23-17-28-32-26(23)31-27(30-25)29-19-6-5-7-20(16-19)34-12-10-33(2)11-13-34/h4-9,15-17H,1,10-14H2,2-3H3,(H2,28,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 483.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159875120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).