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

C24H24BrN5O2 — CID 58173436

IUPAC2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H24BrN5O2/c1-13(24(31)32)14-6-8-15(9-7-14)21-20(25)22(26)30-23(29-21)18(12-28-30)17-10-16-4-2-3-5-19(16)27-11-17/h2-5,10-15H,6-9,26H2,1H3,(H,31,32)
InChIKeyXPZWYOLSGGKFCX-UHFFFAOYSA-N
MW494.39 g/mol
LogP5.28
Rot. Bonds4

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

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid (PubChem CID 58173436) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid
PubChem CID58173436
Molecular FormulaC24H24BrN5O2
Molecular Weight494.39 g/mol
Exact Mass493.11
IUPAC Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C24H24BrN5O2/c1-13(24(31)32)14-6-8-15(9-7-14)21-20(25)22(26)30-23(29-21)18(12-28-30)17-10-16-4-2-3-5-19(16)27-11-17/h2-5,10-15H,6-9,26H2,1H3,(H,31,32)
InChIKeyXPZWYOLSGGKFCX-UHFFFAOYSA-N
XLogP5.28
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.28
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]propanoic acid?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid (CID 58173436) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid is CC(C(=O)O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid?
The InChIKey is XPZWYOLSGGKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-13(24(31)32)14-6-8-15(9-7-14)21-20(25)22(26)30-23(29-21)18(12-28-30)17-10-16-4-2-3-5-19(16)27-11-17/h2-5,10-15H,6-9,26H2,1H3,(H,31,32).
What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid has a molecular weight of 494.39 g/mol, XLogP of 5.28, 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]propanoic acid is sourced from PubChem (CID 58173436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).