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

C27H23FN6O2 — CID 91077946

IUPAC4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H23FN6O2/c28-22-19(12-8-16-9-13-20(32-23(16)22)15-4-2-1-3-5-15)24-21-25(29)30-14-31-26(21)34(33-24)18-10-6-17(7-11-18)27(35)36/h1-5,8-9,12-14,17-18H,6-7,10-11H2,(H,35,36)(H2,29,30,31)
InChIKeyJSAXTUZOGMQJLV-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.25
Rot. Bonds4

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

4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 91077946) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID91077946
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H23FN6O2/c28-22-19(12-8-16-9-13-20(32-23(16)22)15-4-2-1-3-5-15)24-21-25(29)30-14-31-26(21)34(33-24)18-10-6-17(7-11-18)27(35)36/h1-5,8-9,12-14,17-18H,6-7,10-11H2,(H,35,36)(H2,29,30,31)
InChIKeyJSAXTUZOGMQJLV-UHFFFAOYSA-N
XLogP5.25
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-3-(8-fluoro-2-phenylquinolin-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

trans-4-(8-Amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)cyclohexanecarboxylic acid
CID 53320577
3-[4-(4-Fluoro-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137643731
3-[3-Fluoro-4-(3-methyl-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137651358
4-[[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 121596884
3-[1-Ethyl-6-(2-fluorophenyl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
CID 11596559
2-[4-[4-[7-Amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
CID 25123785
4-[7-Amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 46946149
4-[7-Amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 46946150
4-[7-Amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 56848837
4-[7-Amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
CID 56849007
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(2S,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384868

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 91077946) is 4-[4-amino-3-(8-fluoro-2-phenylquinolin-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-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nn2C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JSAXTUZOGMQJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c28-22-19(12-8-16-9-13-20(32-23(16)22)15-4-2-1-3-5-15)24-21-25(29)30-14-31-26(21)34(33-24)18-10-6-17(7-11-18)27(35)36/h1-5,8-9,12-14,17-18H,6-7,10-11H2,(H,35,36)(H2,29,30,31).
What are the key properties of 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 482.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(8-fluoro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91077946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).