3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C17H15BrN6S — CID 133348760

IUPAC3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCCc3csc(-c4ccccc4)n3)ncnc21
InChIInChI=1S/C17H15BrN6S/c1-24-16-13(14(18)23-24)15(20-10-21-16)19-8-7-12-9-25-17(22-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20,21)
InChIKeyXXWQASHDXGQORX-UHFFFAOYSA-N
MW415.32 g/mol
LogP3.90
Rot. Bonds5

About 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133348760) has the molecular formula C17H15BrN6S and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133348760
Molecular FormulaC17H15BrN6S
Molecular Weight415.32 g/mol
Exact Mass414.03
IUPAC Name3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCCc3csc(-c4ccccc4)n3)ncnc21
InChIInChI=1S/C17H15BrN6S/c1-24-16-13(14(18)23-24)15(20-10-21-16)19-8-7-12-9-25-17(22-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20,21)
InChIKeyXXWQASHDXGQORX-UHFFFAOYSA-N
XLogP3.90
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133305017
5-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 133348791
5,6-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]pyridazine-4-carbonitrile
CID 133348775
1-(3-methylfuran-2-yl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethenamine
CID 144959140
2-methyl-4-(2-phenyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888515
[1-[6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133348730
3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine
CID 83961285
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
N-(ethylsulfamoyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
CID 110624843
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
(2S)-2-methylsulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 97030329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 133348760) is 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NCCc3csc(-c4ccccc4)n3)ncnc21.
What is the InChIKey of 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XXWQASHDXGQORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6S/c1-24-16-13(14(18)23-24)15(20-10-21-16)19-8-7-12-9-25-17(22-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20,21).
What are the key properties of 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 415.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133348760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).