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

C23H22BrN5O2 — CID 58173444

IUPAC2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN5O2/c24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,30,31)
InChIKeyYRMAQEXQCHFQLN-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.04
Rot. Bonds4

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

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (PubChem CID 58173444) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
PubChem CID58173444
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H22BrN5O2/c24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,30,31)
InChIKeyYRMAQEXQCHFQLN-UHFFFAOYSA-N
XLogP5.04
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.04
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-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (CID 58173444) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The InChIKey is YRMAQEXQCHFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h1-4,10-14H,5-9,25H2,(H,30,31).
What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid has a molecular weight of 480.37 g/mol, XLogP of 5.04, 4 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-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 58173444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).