2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C29H26FN5O2 — CID 70215296

IUPAC2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C29H26FN5O2/c30-22-11-9-18(10-12-22)26-27(19-7-5-17(6-8-19)13-25(36)37)34-29-23(16-33-35(29)28(26)31)21-14-20-3-1-2-4-24(20)32-15-21/h1-4,9-12,14-17,19H,5-8,13,31H2,(H,36,37)
InChIKeyKQMPFNKRWFOYTM-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.08
Rot. Bonds5

About 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 70215296) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID70215296
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C29H26FN5O2/c30-22-11-9-18(10-12-22)26-27(19-7-5-17(6-8-19)13-25(36)37)34-29-23(16-33-35(29)28(26)31)21-14-20-3-1-2-4-24(20)32-15-21/h1-4,9-12,14-17,19H,5-8,13,31H2,(H,36,37)
InChIKeyKQMPFNKRWFOYTM-UHFFFAOYSA-N
XLogP6.08
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 70215296) is 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is Nc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is KQMPFNKRWFOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-22-11-9-18(10-12-22)26-27(19-7-5-17(6-8-19)13-25(36)37)34-29-23(16-33-35(29)28(26)31)21-14-20-3-1-2-4-24(20)32-15-21/h1-4,9-12,14-17,19H,5-8,13,31H2,(H,36,37).
What are the key properties of 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 495.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 70215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).