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

C22H20BrN5O2 — CID 58173446

IUPAC4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-4,9-13H,5-8,24H2,(H,29,30)
InChIKeyOBVLCXNCJZSQEO-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.65
Rot. Bonds3

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

4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 58173446) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID58173446
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-4,9-13H,5-8,24H2,(H,29,30)
InChIKeyOBVLCXNCJZSQEO-UHFFFAOYSA-N
XLogP4.65
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 58173446) is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(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)cyclohexane-1-carboxylic acid?
The InChIKey is OBVLCXNCJZSQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h1-4,9-13H,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)cyclohexane-1-carboxylic acid?
4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 466.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58173446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).