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

C26H22FN7O2 — CID 91243558

IUPAC4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4ccccn4)nc3c1F)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H22FN7O2/c27-21-17(10-6-14-7-11-19(32-22(14)21)18-3-1-2-12-29-18)23-20-24(28)30-13-31-25(20)34(33-23)16-8-4-15(5-9-16)26(35)36/h1-3,6-7,10-13,15-16H,4-5,8-9H2,(H,35,36)(H2,28,30,31)
InChIKeyFRTHZQJXSVEAKW-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.64
Rot. Bonds4

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

4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 91243558) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID91243558
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4ccccn4)nc3c1F)nn2C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H22FN7O2/c27-21-17(10-6-14-7-11-19(32-22(14)21)18-3-1-2-12-29-18)23-20-24(28)30-13-31-25(20)34(33-23)16-8-4-15(5-9-16)26(35)36/h1-3,6-7,10-13,15-16H,4-5,8-9H2,(H,35,36)(H2,28,30,31)
InChIKeyFRTHZQJXSVEAKW-UHFFFAOYSA-N
XLogP4.64
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 121596889
cis-(1R,2S)-2-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 117728597
3-Methyl-3-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]butanoic acid
CID 121596890
US10030027, Example 21B
CID 129242977
US10030027, Example 148A
CID 129242994
US10030027, Example 232B
CID 129243336
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
(E)-3-(5-(8-Morpholino-2-(2-(quinolin-2-yl)vinyl)imidazo[1,2-b]pyridazin-3-yl)pyridin-2-yl)propanoic acid
CID 117728368
2-[1-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]piperidin-4-yl]acetic acid
CID 117728577
3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 121596881

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 91243558) is 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-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-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccn4)nc3c1F)nn2C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FRTHZQJXSVEAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c27-21-17(10-6-14-7-11-19(32-22(14)21)18-3-1-2-12-29-18)23-20-24(28)30-13-31-25(20)34(33-23)16-8-4-15(5-9-16)26(35)36/h1-3,6-7,10-13,15-16H,4-5,8-9H2,(H,35,36)(H2,28,30,31).
What are the key properties of 4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 483.51 g/mol, XLogP of 4.64, 4 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-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91243558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).