(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C24H26ClN7O2 — CID 123961186

IUPAC(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)11-17(27-4)23(34)31-9-5-6-15(12-31)32-22-19(21(26)28-13-29-22)20(30-32)14-7-8-16(25)18(33)10-14/h7-8,10-11,13,15,33H,5-6,9,12H2,1-3H3,(H2,26,28,29)/b17-11-/t15-/m1/s1
InChIKeyQFGNKRFGJLTELW-QJISPJEISA-N
MW479.97 g/mol
LogP4.45
Rot. Bonds3

About (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 123961186) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
PubChem CID123961186
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)11-17(27-4)23(34)31-9-5-6-15(12-31)32-22-19(21(26)28-13-29-22)20(30-32)14-7-8-16(25)18(33)10-14/h7-8,10-11,13,15,33H,5-6,9,12H2,1-3H3,(H2,26,28,29)/b17-11-/t15-/m1/s1
InChIKeyQFGNKRFGJLTELW-QJISPJEISA-N
XLogP4.45
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.45
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'}

Analyze (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one with MolForge

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Related Compounds

5-[7-(8-Acetyl-8-azabicyclo[3.2.1]oct-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-chlorophenol
CID 44225814
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
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1-[4-[3-[4-Amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 164612893
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118025723
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137302575
1-[4-[5-[4-Amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166631111
1-[4-[5-[4-Amino-3-(2-chloro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166631370
5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905295
5-(4-amino-1-((piperidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905299
5-(4-amino-1-((piperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chloropheno
CID 24905303
5-(4-amino-1-((pyrrolidin-2-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905304
5-(4-amino-1-((pyrrolidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905305

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 123961186) is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1.
What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The InChIKey is QFGNKRFGJLTELW-QJISPJEISA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-24(2,3)11-17(27-4)23(34)31-9-5-6-15(12-31)32-22-19(21(26)28-13-29-22)20(30-32)14-7-8-16(25)18(33)10-14/h7-8,10-11,13,15,33H,5-6,9,12H2,1-3H3,(H2,26,28,29)/b17-11-/t15-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 479.97 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 123961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).