4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid

C22H20BrN5O3 — CID 70216721

IUPAC4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20BrN5O3/c23-18-19(24)28-20(27-21(18)31-15-7-5-12(6-8-15)22(29)30)16(11-26-28)14-9-13-3-1-2-4-17(13)25-10-14/h1-4,9-12,15H,5-8,24H2,(H,29,30)
InChIKeyLFOODDZEKFYLBL-UHFFFAOYSA-N
MW482.34 g/mol
LogP4.31
Rot. Bonds4

About 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid

4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid (PubChem CID 70216721) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
PubChem CID70216721
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20BrN5O3/c23-18-19(24)28-20(27-21(18)31-15-7-5-12(6-8-15)22(29)30)16(11-26-28)14-9-13-3-1-2-4-17(13)25-10-14/h1-4,9-12,15H,5-8,24H2,(H,29,30)
InChIKeyLFOODDZEKFYLBL-UHFFFAOYSA-N
XLogP4.31
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 54.31
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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid (CID 70216721) is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid is Nc1c(Br)c(OC2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The InChIKey is LFOODDZEKFYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c23-18-19(24)28-20(27-21(18)31-15-7-5-12(6-8-15)22(29)30)16(11-26-28)14-9-13-3-1-2-4-17(13)25-10-14/h1-4,9-12,15H,5-8,24H2,(H,29,30).
What are the key properties of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid has a molecular weight of 482.34 g/mol, XLogP of 4.31, 4 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-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 70216721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).