4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

C28H26N6O3 — CID 91520371

IUPAC4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2)nc2cc(-c3nn(C4CCC(C(=O)O)CC4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C28H26N6O3/c1-16-13-23(37-20-5-3-2-4-6-20)32-22-14-18(9-12-21(16)22)25-24-26(29)30-15-31-27(24)34(33-25)19-10-7-17(8-11-19)28(35)36/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,35,36)(H2,29,30,31)
InChIKeyGPJPNAZUBXTGHQ-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.54
Rot. Bonds5

About 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 91520371) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID91520371
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2)nc2cc(-c3nn(C4CCC(C(=O)O)CC4)c4ncnc(N)c34)ccc12
InChIInChI=1S/C28H26N6O3/c1-16-13-23(37-20-5-3-2-4-6-20)32-22-14-18(9-12-21(16)22)25-24-26(29)30-15-31-27(24)34(33-25)19-10-7-17(8-11-19)28(35)36/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,35,36)(H2,29,30,31)
InChIKeyGPJPNAZUBXTGHQ-UHFFFAOYSA-N
XLogP5.54
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10307425, Example 18
CID 122442340
US10307425, Example 19
CID 122442392
US10307425, Example 23
CID 122442428
3-(2-Ethoxyquinolin-6-yl)-1-((1-methylpiperidin-4-yl)methyl)pyrazolo(3,4-d)pyrimidin-4-amine
CID 122453014
3-[2-(Benzyloxy)-8-Methylquinolin-6-Yl]-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 73441665
6-(4-Phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600674
3-(2-Ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155563334
3-[4-Amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515103
3-[4-Amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 45279219
US10307425, Example 37
CID 77050687
US10307425, Example 69
CID 122442368
US10307425, Example 106
CID 122442388

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 91520371) is 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Oc2ccccc2)nc2cc(-c3nn(C4CCC(C(=O)O)CC4)c4ncnc(N)c34)ccc12.
What is the InChIKey of 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GPJPNAZUBXTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-16-13-23(37-20-5-3-2-4-6-20)32-22-14-18(9-12-21(16)22)25-24-26(29)30-15-31-27(24)34(33-25)19-10-7-17(8-11-19)28(35)36/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H,35,36)(H2,29,30,31).
What are the key properties of 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91520371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).