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

C47H34Br2N10O6 — CID 160949899

IUPAC2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 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.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H18BrN5O3.C23H16BrN5O3/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;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h2-9,11-13H,10,26H2,1H3;1-8,10-12H,9,25H2,(H,30,31)
InChIKeySVPPXUYLCUFHMY-UHFFFAOYSA-N
MW994.66 g/mol
LogP9.51
Rot. Bonds10

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

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate (PubChem CID 160949899) has the molecular formula C47H34Br2N10O6 and a molecular weight of 994.66 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate
PubChem CID160949899
Molecular FormulaC47H34Br2N10O6
Molecular Weight994.66 g/mol
Exact Mass992.10
IUPAC Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 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.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C24H18BrN5O3.C23H16BrN5O3/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;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h2-9,11-13H,10,26H2,1H3;1-8,10-12H,9,25H2,(H,30,31)
InChIKeySVPPXUYLCUFHMY-UHFFFAOYSA-N
XLogP9.51
TPSA220.26 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.66
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate with MolForge

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Related Compounds

3-[4-Amino-1-[[2-[1-[3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenoxy]ethyl-methylamino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 91368878
2-[4-[7-Amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid
CID 46946346
2-[4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid
CID 46946347
2-(4-(7-Amino-6-bromo-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yloxy)phenyl)acetic acid
CID 66733344
Methyl 2-(4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yloxy)phenyl)acetate
CID 66735130
Methyl 2-(4-(7-amino-6-bromo-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yloxy)phenyl)acetate
CID 67494274
Methyl 2-(4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yloxy)phenyl)acetate
CID 67494646
4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxybenzoic acid
CID 68072093
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylpyrimido[1,2-b]indazol-3-yl]pentanoic acid;2-[2-methyl-4-(1-methylpyrazol-4-yl)pyrimido[1,2-b]indazol-3-yl]pentanoic acid
CID 69673318
4-[(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxymethyl]cyclohexane-1-carboxylic acid
CID 70213898
4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid
CID 70215354
4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
CID 70216721

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)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate (CID 160949899) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;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 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;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.Nc1c(Br)c(Oc2ccc(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)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
The InChIKey is SVPPXUYLCUFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O3.C23H16BrN5O3/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;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h2-9,11-13H,10,26H2,1H3;1-8,10-12H,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)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate has a molecular weight of 994.66 g/mol, XLogP of 9.51, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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)oxyphenyl]acetic acid;methyl 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetate is sourced from PubChem (CID 160949899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).