N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide

C26H22N6O2 — CID 155578945

IUPACN-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N6O2/c1-2-6-21(33)30-19-13-20(14-19)32-26-22(25(27)28-15-29-26)23(31-32)16-9-11-18(12-10-16)24(34)17-7-4-3-5-8-17/h3-5,7-12,15,19-20H,13-14H2,1H3,(H,30,33)(H2,27,28,29)
InChIKeyIDZMLTOKJNNECX-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.15
Rot. Bonds5

About N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide

N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide (PubChem CID 155578945) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide
PubChem CID155578945
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N6O2/c1-2-6-21(33)30-19-13-20(14-19)32-26-22(25(27)28-15-29-26)23(31-32)16-9-11-18(12-10-16)24(34)17-7-4-3-5-8-17/h3-5,7-12,15,19-20H,13-14H2,1H3,(H,30,33)(H2,27,28,29)
InChIKeyIDZMLTOKJNNECX-UHFFFAOYSA-N
XLogP3.15
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
CID 155578921
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
1-[4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
CID 118025979
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
CID 154170140
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
CID 122432700
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide
CID 58269141
N-[5-[4-amino-1-[3-[methyl(prop-2-enoyl)amino]cyclobutyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]benzamide
CID 155578948

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide?
The IUPAC name of N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide (CID 155578945) is N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide.
What is the SMILES notation for N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide?
The canonical SMILES for N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide is CC#CC(=O)NC1CC(n2nc(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide?
The InChIKey is IDZMLTOKJNNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-6-21(33)30-19-13-20(14-19)32-26-22(25(27)28-15-29-26)23(31-32)16-9-11-18(12-10-16)24(34)17-7-4-3-5-8-17/h3-5,7-12,15,19-20H,13-14H2,1H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide?
N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide has a molecular weight of 450.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]but-2-ynamide is sourced from PubChem (CID 155578945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).