(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid

C23H27ClN6O2 — CID 67163121

IUPAC(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C(=C/C(=O)O)C(C)(C)C)c23)CC1
InChIInChI=1S/C23H27ClN6O2/c1-14-5-6-15(24)11-17(14)29-7-9-30(10-8-29)22-19-20(27-28-21(19)25-13-26-22)16(12-18(31)32)23(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,31,32)(H,25,26,27,28)/b16-12-
InChIKeyVCAGKHVPTHPWLV-VBKFSLOCSA-N
MW454.96 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid

(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid (PubChem CID 67163121) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid
PubChem CID67163121
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C(=C/C(=O)O)C(C)(C)C)c23)CC1
InChIInChI=1S/C23H27ClN6O2/c1-14-5-6-15(24)11-17(14)29-7-9-30(10-8-29)22-19-20(27-28-21(19)25-13-26-22)16(12-18(31)32)23(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,31,32)(H,25,26,27,28)/b16-12-
InChIKeyVCAGKHVPTHPWLV-VBKFSLOCSA-N
XLogP4.16
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid (CID 67163121) is (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C(=C/C(=O)O)C(C)(C)C)c23)CC1.
What is the InChIKey of (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid?
The InChIKey is VCAGKHVPTHPWLV-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-14-5-6-15(24)11-17(14)29-7-9-30(10-8-29)22-19-20(27-28-21(19)25-13-26-22)16(12-18(31)32)23(2,3)4/h5-6,11-13H,7-10H2,1-4H3,(H,31,32)(H,25,26,27,28)/b16-12-.
What are the key properties of (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid?
(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid has a molecular weight of 454.96 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 67163121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).