methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate

C25H25BrClN5O2 — CID 21067308

IUPACmethyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H25BrClN5O2/c1-31(16-17-8-10-18(11-9-17)25(33)34-2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)30-24-20(26)15-29-32(23)24/h3-4,6-11,14-15,28H,5,12-13,16H2,1-2H3
InChIKeyGIVKQBOULZIRQN-UHFFFAOYSA-N
MW542.87 g/mol
LogP5.53
Rot. Bonds9

About methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate

methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate (PubChem CID 21067308) has the molecular formula C25H25BrClN5O2 and a molecular weight of 542.87 g/mol. Its IUPAC name is methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
PubChem CID21067308
Molecular FormulaC25H25BrClN5O2
Molecular Weight542.87 g/mol
Exact Mass541.09
IUPAC Namemethyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H25BrClN5O2/c1-31(16-17-8-10-18(11-9-17)25(33)34-2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)30-24-20(26)15-29-32(23)24/h3-4,6-11,14-15,28H,5,12-13,16H2,1-2H3
InChIKeyGIVKQBOULZIRQN-UHFFFAOYSA-N
XLogP5.53
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]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

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(4-phenoxyphenyl)methyl]propane-1,3-diamine
CID 21068421
3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 21065805
4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
CID 21066354
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine
CID 21068443
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 89056006
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide
CID 21067938
2-[3-bromo-7-[3-[(2-methoxyphenyl)methyl-methylamino]propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871060
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate (CID 21067308) is methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.
What is the InChIKey of methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate?
The InChIKey is GIVKQBOULZIRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O2/c1-31(16-17-8-10-18(11-9-17)25(33)34-2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)30-24-20(26)15-29-32(23)24/h3-4,6-11,14-15,28H,5,12-13,16H2,1-2H3.
What are the key properties of methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate?
methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate has a molecular weight of 542.87 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate is sourced from PubChem (CID 21067308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).