[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate

C22H18ClN5O2S2 — CID 150464706

IUPAC[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC1SSCC1OC(=O)c1ccccc1
InChIInChI=1S/C22H18ClN5O2S2/c23-15-8-6-13(7-9-15)19-18-20(24)25-12-26-21(18)28(27-19)10-17-16(11-31-32-17)30-22(29)14-4-2-1-3-5-14/h1-9,12,16-17H,10-11H2,(H2,24,25,26)
InChIKeyHQNHCJYUNHRAGW-UHFFFAOYSA-N
MW484.01 g/mol
LogP4.72
Rot. Bonds5

About [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate

[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate (PubChem CID 150464706) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate.

Molecular Properties

Compound Name[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate
PubChem CID150464706
Molecular FormulaC22H18ClN5O2S2
Molecular Weight484.01 g/mol
Exact Mass483.06
IUPAC Name[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC1SSCC1OC(=O)c1ccccc1
InChIInChI=1S/C22H18ClN5O2S2/c23-15-8-6-13(7-9-15)19-18-20(24)25-12-26-21(18)28(27-19)10-17-16(11-31-32-17)30-22(29)14-4-2-1-3-5-14/h1-9,12,16-17H,10-11H2,(H2,24,25,26)
InChIKeyHQNHCJYUNHRAGW-UHFFFAOYSA-N
XLogP4.72
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.01
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate
CID 158469201
1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 153327102
[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
CID 155322327
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
4-amino-3-(4-chlorophenyl)-N-phenylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 59633585
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694
(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71015862
4-amino-3-(4-chlorophenyl)-N,N-dimethylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 70828538
1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
CID 122597707
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71043189
1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate?
The IUPAC name of [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate (CID 150464706) is [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate.
What is the SMILES notation for [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate?
The canonical SMILES for [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate is Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC1SSCC1OC(=O)c1ccccc1.
What is the InChIKey of [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate?
The InChIKey is HQNHCJYUNHRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c23-15-8-6-13(7-9-15)19-18-20(24)25-12-26-21(18)28(27-19)10-17-16(11-31-32-17)30-22(29)14-4-2-1-3-5-14/h1-9,12,16-17H,10-11H2,(H2,24,25,26).
What are the key properties of [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate?
[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate has a molecular weight of 484.01 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate is sourced from PubChem (CID 150464706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).