3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid

C20H21ClN6O4 — CID 89420884

IUPAC3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
SMILESCOc1c(C(C)n2nc(C=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)O)C1
InChIInChI=1S/C20H21ClN6O4/c1-9-13(21)4-12(17(31-3)15(9)11-5-26(6-11)20(29)30)10(2)27-19-16(14(7-28)25-27)18(22)23-8-24-19/h4,7-8,10-11H,5-6H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyPZZNZUDRBGQIFS-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.88
Rot. Bonds5

About 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid

3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid (PubChem CID 89420884) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
PubChem CID89420884
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
SMILESCOc1c(C(C)n2nc(C=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)O)C1
InChIInChI=1S/C20H21ClN6O4/c1-9-13(21)4-12(17(31-3)15(9)11-5-26(6-11)20(29)30)10(2)27-19-16(14(7-28)25-27)18(22)23-8-24-19/h4,7-8,10-11H,5-6H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyPZZNZUDRBGQIFS-UHFFFAOYSA-N
XLogP2.88
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
CID 89420895
(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 139327774
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573
1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
CID 86677747
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 89420684
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide
CID 123503444
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
CID 166776985
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
CID 89423276

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid (CID 89420884) is 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid is COc1c(C(C)n2nc(C=O)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)O)C1.
What is the InChIKey of 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The InChIKey is PZZNZUDRBGQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-9-13(21)4-12(17(31-3)15(9)11-5-26(6-11)20(29)30)10(2)27-19-16(14(7-28)25-27)18(22)23-8-24-19/h4,7-8,10-11H,5-6H2,1-3H3,(H,29,30)(H2,22,23,24).
What are the key properties of 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid?
3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid has a molecular weight of 444.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 89420884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).