methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate

C24H18BrN5O3 — CID 67494274

IUPACmethyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1
InChIInChI=1S/C24H18BrN5O3/c1-32-20(31)10-14-6-8-17(9-7-14)33-24-21(25)22(26)30-23(29-24)18(13-28-30)16-11-15-4-2-3-5-19(15)27-12-16/h2-9,11-13H,10,26H2,1H3
InChIKeyAMJKBJHOLHVMJE-UHFFFAOYSA-N
MW504.34 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate

methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate (PubChem CID 67494274) has the molecular formula C24H18BrN5O3 and a molecular weight of 504.34 g/mol. Its IUPAC name is methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate
PubChem CID67494274
Molecular FormulaC24H18BrN5O3
Molecular Weight504.34 g/mol
Exact Mass503.06
IUPAC Namemethyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1
InChIInChI=1S/C24H18BrN5O3/c1-32-20(31)10-14-6-8-17(9-7-14)33-24-21(25)22(26)30-23(29-24)18(13-28-30)16-11-15-4-2-3-5-19(15)27-12-16/h2-9,11-13H,10,26H2,1H3
InChIKeyAMJKBJHOLHVMJE-UHFFFAOYSA-N
XLogP4.80
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The IUPAC name of methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate (CID 67494274) is methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate is COC(=O)Cc1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1.
What is the InChIKey of methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The InChIKey is AMJKBJHOLHVMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O3/c1-32-20(31)10-14-6-8-17(9-7-14)33-24-21(25)22(26)30-23(29-24)18(13-28-30)16-11-15-4-2-3-5-19(15)27-12-16/h2-9,11-13H,10,26H2,1H3.
What are the key properties of methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate has a molecular weight of 504.34 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate is sourced from PubChem (CID 67494274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).