4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C18H21N7O3 — CID 91065816

IUPAC4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2nn(C3CCN(C(=O)O)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C18H21N7O3/c1-28-13-8-10(2-3-12(13)19)15-14-16(20)21-9-22-17(14)25(23-15)11-4-6-24(7-5-11)18(26)27/h2-3,8-9,11H,4-7,19H2,1H3,(H,26,27)(H2,20,21,22)
InChIKeyJCENPNUSDOADRJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.98
Rot. Bonds3

About 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 91065816) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID91065816
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2nn(C3CCN(C(=O)O)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C18H21N7O3/c1-28-13-8-10(2-3-12(13)19)15-14-16(20)21-9-22-17(14)25(23-15)11-4-6-24(7-5-11)18(26)27/h2-3,8-9,11H,4-7,19H2,1H3,(H,26,27)(H2,20,21,22)
InChIKeyJCENPNUSDOADRJ-UHFFFAOYSA-N
XLogP1.98
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346761
benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346718
1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 162718160
N-[4-[4-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 58441435
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 91065816) is 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is COc1cc(-c2nn(C3CCN(C(=O)O)CC3)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JCENPNUSDOADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-28-13-8-10(2-3-12(13)19)15-14-16(20)21-9-22-17(14)25(23-15)11-4-6-24(7-5-11)18(26)27/h2-3,8-9,11H,4-7,19H2,1H3,(H,26,27)(H2,20,21,22).
What are the key properties of 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91065816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).