4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid

C24H23BrFN5O3 — CID 56848837

IUPAC4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H23BrFN5O3/c1-34-12-24(23(32)33)6-4-13(5-7-24)20-19(25)21(27)31-22(30-20)17(11-29-31)15-8-14-9-16(26)2-3-18(14)28-10-15/h2-3,8-11,13H,4-7,12,27H2,1H3,(H,32,33)
InChIKeyASEOGMHNHIVQDB-UHFFFAOYSA-N
MW528.38 g/mol
LogP4.80
Rot. Bonds5

About 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 56848837) has the molecular formula C24H23BrFN5O3 and a molecular weight of 528.38 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID56848837
Molecular FormulaC24H23BrFN5O3
Molecular Weight528.38 g/mol
Exact Mass527.10
IUPAC Name4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H23BrFN5O3/c1-34-12-24(23(32)33)6-4-13(5-7-24)20-19(25)21(27)31-22(30-20)17(11-29-31)15-8-14-9-16(26)2-3-18(14)28-10-15/h2-3,8-11,13H,4-7,12,27H2,1H3,(H,32,33)
InChIKeyASEOGMHNHIVQDB-UHFFFAOYSA-N
XLogP4.80
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 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) is 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ASEOGMHNHIVQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O3/c1-34-12-24(23(32)33)6-4-13(5-7-24)20-19(25)21(27)31-22(30-20)17(11-29-31)15-8-14-9-16(26)2-3-18(14)28-10-15/h2-3,8-11,13H,4-7,12,27H2,1H3,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 528.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56848837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).