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

C27H24N6O3 — CID 91589929

IUPAC4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(Oc4ccccc4)nc3c1)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H24N6O3/c28-25-23-24(32-33(26(23)30-15-29-25)19-11-8-17(9-12-19)27(34)35)18-7-6-16-10-13-22(31-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H,34,35)(H2,28,29,30)
InChIKeyZOVQXTBQGMFKHP-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.23
Rot. Bonds5

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

4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 91589929) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID91589929
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(Oc4ccccc4)nc3c1)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H24N6O3/c28-25-23-24(32-33(26(23)30-15-29-25)19-11-8-17(9-12-19)27(34)35)18-7-6-16-10-13-22(31-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H,34,35)(H2,28,29,30)
InChIKeyZOVQXTBQGMFKHP-UHFFFAOYSA-N
XLogP5.23
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10307425, Example 18
CID 122442340
US10307425, Example 22
CID 122442385
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 91589929) is 4-[4-amino-3-(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-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc3ccc(Oc4ccccc4)nc3c1)nn2C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZOVQXTBQGMFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c28-25-23-24(32-33(26(23)30-15-29-25)19-11-8-17(9-12-19)27(34)35)18-7-6-16-10-13-22(31-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H,34,35)(H2,28,29,30).
What are the key properties of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 480.53 g/mol, XLogP of 5.23, 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-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91589929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).