methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C27H22BrN5O2 — CID 91010151

IUPACmethyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(C)C)c2Br)cc1
InChIInChI=1S/C27H22BrN5O2/c1-32(2)26-23(28)24(18-9-11-19(12-10-18)27(34)35-3)31-25-21(16-30-33(25)26)20-13-14-22(29-15-20)17-7-5-4-6-8-17/h4-16H,1-3H3
InChIKeyXMBIKBCEVOGOKY-UHFFFAOYSA-N
MW528.41 g/mol
LogP5.74
Rot. Bonds5

About methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 91010151) has the molecular formula C27H22BrN5O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID91010151
Molecular FormulaC27H22BrN5O2
Molecular Weight528.41 g/mol
Exact Mass527.10
IUPAC Namemethyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(C)C)c2Br)cc1
InChIInChI=1S/C27H22BrN5O2/c1-32(2)26-23(28)24(18-9-11-19(12-10-18)27(34)35-3)31-25-21(16-30-33(25)26)20-13-14-22(29-15-20)17-7-5-4-6-8-17/h4-16H,1-3H3
InChIKeyXMBIKBCEVOGOKY-UHFFFAOYSA-N
XLogP5.74
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Methyl 2-[5-cyano-6-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 156207589
6-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2535053
Ethyl 2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754757
Ethyl 3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1003221
6-(3-Bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2123111
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(pyridin-3-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16367113
Ethyl 3-(3-(4-(1,3,4-oxadiazol-2-yl)phenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486208

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 91010151) is methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(C)C)c2Br)cc1.
What is the InChIKey of methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is XMBIKBCEVOGOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2/c1-32(2)26-23(28)24(18-9-11-19(12-10-18)27(34)35-3)31-25-21(16-30-33(25)26)20-13-14-22(29-15-20)17-7-5-4-6-8-17/h4-16H,1-3H3.
What are the key properties of methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 528.41 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-bromo-7-(dimethylamino)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 91010151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).