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

C23H23BrClN5O — CID 21065805

IUPAC3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cccc(O)c1
InChIInChI=1S/C23H23BrClN5O/c1-29(15-16-6-4-7-17(31)12-16)11-5-10-26-22-13-21(18-8-2-3-9-20(18)25)28-23-19(24)14-27-30(22)23/h2-4,6-9,12-14,26,31H,5,10-11,15H2,1H3
InChIKeyUDMUAIGZDIUVFE-UHFFFAOYSA-N
MW500.83 g/mol
LogP5.45
Rot. Bonds8

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

3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol (PubChem CID 21065805) has the molecular formula C23H23BrClN5O and a molecular weight of 500.83 g/mol. Its IUPAC name is 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
PubChem CID21065805
Molecular FormulaC23H23BrClN5O
Molecular Weight500.83 g/mol
Exact Mass499.08
IUPAC Name3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cccc(O)c1
InChIInChI=1S/C23H23BrClN5O/c1-29(15-16-6-4-7-17(31)12-16)11-5-10-26-22-13-21(18-8-2-3-9-20(18)25)28-23-19(24)14-27-30(22)23/h2-4,6-9,12-14,26,31H,5,10-11,15H2,1H3
InChIKeyUDMUAIGZDIUVFE-UHFFFAOYSA-N
XLogP5.45
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine
CID 21068414
methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
CID 21067308
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
4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
CID 142871464
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]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
4-[[3-[[5-(2-chlorophenyl)-3-ethenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 89056006
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
CID 21067842

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?
The IUPAC name of 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol (CID 21065805) is 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol.
What is the SMILES notation for 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?
The canonical SMILES for 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cccc(O)c1.
What is the InChIKey of 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?
The InChIKey is UDMUAIGZDIUVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN5O/c1-29(15-16-6-4-7-17(31)12-16)11-5-10-26-22-13-21(18-8-2-3-9-20(18)25)28-23-19(24)14-27-30(22)23/h2-4,6-9,12-14,26,31H,5,10-11,15H2,1H3.
What are the key properties of 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol?
3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol has a molecular weight of 500.83 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol is sourced from PubChem (CID 21065805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).