3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C18H22BrN5 — CID 99803881

IUPAC3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc([C@H](Nc2ncnc3c2c(Br)nn3C)C(C)C)cc1
InChIInChI=1S/C18H22BrN5/c1-5-12-6-8-13(9-7-12)15(11(2)3)22-17-14-16(19)23-24(4)18(14)21-10-20-17/h6-11,15H,5H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyWOXUHMKXCQLHPT-OAHLLOKOSA-N
MW388.31 g/mol
LogP4.50
Rot. Bonds5

About 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 99803881) has the molecular formula C18H22BrN5 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID99803881
Molecular FormulaC18H22BrN5
Molecular Weight388.31 g/mol
Exact Mass387.11
IUPAC Name3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc([C@H](Nc2ncnc3c2c(Br)nn3C)C(C)C)cc1
InChIInChI=1S/C18H22BrN5/c1-5-12-6-8-13(9-7-12)15(11(2)3)22-17-14-16(19)23-24(4)18(14)21-10-20-17/h6-11,15H,5H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyWOXUHMKXCQLHPT-OAHLLOKOSA-N
XLogP4.50
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133417810
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133293084
3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 96541124
3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133380824
3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133350456
methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466618
3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133286346
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961
3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133312687
1,3-dimethyl-N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 95872622
3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133305017
1,3-dimethyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 99803881) is 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCc1ccc([C@H](Nc2ncnc3c2c(Br)nn3C)C(C)C)cc1.
What is the InChIKey of 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WOXUHMKXCQLHPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22BrN5/c1-5-12-6-8-13(9-7-12)15(11(2)3)22-17-14-16(19)23-24(4)18(14)21-10-20-17/h6-11,15H,5H2,1-4H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 388.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 99803881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).