tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

C23H27ClN6O2 — CID 67163119

IUPACtert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C/C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C23H27ClN6O2/c1-15-5-6-16(24)13-18(15)29-9-11-30(12-10-29)22-20-17(27-28-21(20)25-14-26-22)7-8-19(31)32-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,26,27,28)/b8-7+
InChIKeyAZHZHOLJFMHYBJ-BQYQJAHWSA-N
MW454.96 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (PubChem CID 67163119) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
PubChem CID67163119
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Nametert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C/C(=O)OC(C)(C)C)c23)CC1
InChIInChI=1S/C23H27ClN6O2/c1-15-5-6-16(24)13-18(15)29-9-11-30(12-10-29)22-20-17(27-28-21(20)25-14-26-22)7-8-19(31)32-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,26,27,28)/b8-7+
InChIKeyAZHZHOLJFMHYBJ-BQYQJAHWSA-N
XLogP4.00
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
CID 69242054
3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67161649
(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 87750189
[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate
CID 69245108
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
CID 67161200
tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 67539464
N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 69242629
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 67163618
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
CID 3700553
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-methyl-1H-pyrazolo[5,4-d]pyrimidine
CID 67161981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (CID 67163119) is tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C/C(=O)OC(C)(C)C)c23)CC1.
What is the InChIKey of tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is AZHZHOLJFMHYBJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-15-5-6-16(24)13-18(15)29-9-11-30(12-10-29)22-20-17(27-28-21(20)25-14-26-22)7-8-19(31)32-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,26,27,28)/b8-7+.
What are the key properties of tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 454.96 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 67163119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).