3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C15H15BrClN5O2 — CID 171621168

IUPAC3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Br)[nH]nc23)c(OC)c1
InChIInChI=1S/C15H15BrClN5O2/c1-22(7-8-4-5-9(23-2)6-10(8)24-3)14-12-11(13(16)21-20-12)18-15(17)19-14/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyBHCMYQCAJFFTPT-UHFFFAOYSA-N
MW412.68 g/mol
LogP3.42
Rot. Bonds5

About 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine

3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 171621168) has the molecular formula C15H15BrClN5O2 and a molecular weight of 412.68 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID171621168
Molecular FormulaC15H15BrClN5O2
Molecular Weight412.68 g/mol
Exact Mass411.01
IUPAC Name3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Br)[nH]nc23)c(OC)c1
InChIInChI=1S/C15H15BrClN5O2/c1-22(7-8-4-5-9(23-2)6-10(8)24-3)14-12-11(13(16)21-20-12)18-15(17)19-14/h4-6H,7H2,1-3H3,(H,20,21)
InChIKeyBHCMYQCAJFFTPT-UHFFFAOYSA-N
XLogP3.42
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621071
5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621142
5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621100
tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
CID 177331843
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
2-(3,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 36999617
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 171621168) is 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine is COc1ccc(CN(C)c2nc(Cl)nc3c(Br)[nH]nc23)c(OC)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is BHCMYQCAJFFTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O2/c1-22(7-8-4-5-9(23-2)6-10(8)24-3)14-12-11(13(16)21-20-12)18-15(17)19-14/h4-6H,7H2,1-3H3,(H,20,21).
What are the key properties of 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 412.68 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 171621168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).