4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

C27H23FN6O3 — CID 90864637

About 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid

4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 90864637) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90864637
• Molecular Formula: C27H23FN6O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1ncnc2c1c(-c1ccc3ccc(Oc4ccccc4)nc3c1F)nn2C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C27H23FN6O3/c28-22-19(12-8-15-9-13-20(32-23(15)22)37-18-4-2-1-3-5-18)24-21-25(29)30-14-31-26(21)34(33-24)17-10-6-16(7-11-17)27(35)36/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H,35,36)(H2,29,30,31)
• InChIKey: HCHRBIHLVJIFHG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 129.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 90864637) is 4-[4-amino-3-(8-fluoro-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-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc3ccc(Oc4ccccc4)nc3c1F)nn2C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HCHRBIHLVJIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c28-22-19(12-8-15-9-13-20(32-23(15)22)37-18-4-2-1-3-5-18)24-21-25(29)30-14-31-26(21)34(33-24)17-10-6-16(7-11-17)27(35)36/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H,35,36)(H2,29,30,31).

What are the key properties of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?

4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 498.52 g/mol, XLogP of 5.37, 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-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90864637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).