3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C19H15BrFN5 — CID 133350456

IUPAC3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC(c3ccccc3)c3cccc(F)c3)ncnc21
InChIInChI=1S/C19H15BrFN5/c1-26-19-15(17(20)25-26)18(22-11-23-19)24-16(12-6-3-2-4-7-12)13-8-5-9-14(21)10-13/h2-11,16H,1H3,(H,22,23,24)
InChIKeyOZPAVJRJTZNVIU-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.47
Rot. Bonds4

About 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133350456) has the molecular formula C19H15BrFN5 and a molecular weight of 412.27 g/mol. Its IUPAC name is 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133350456
Molecular FormulaC19H15BrFN5
Molecular Weight412.27 g/mol
Exact Mass411.05
IUPAC Name3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC(c3ccccc3)c3cccc(F)c3)ncnc21
InChIInChI=1S/C19H15BrFN5/c1-26-19-15(17(20)25-26)18(22-11-23-19)24-16(12-6-3-2-4-7-12)13-8-5-9-14(21)10-13/h2-11,16H,1H3,(H,22,23,24)
InChIKeyOZPAVJRJTZNVIU-UHFFFAOYSA-N
XLogP4.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133286346
3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 96541124
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
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
N-benzhydryl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 27557651
3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133386618
4-N-benzhydryl-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19150226
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
3-fluoro-N-[phenyl(pyridin-4-yl)methyl]aniline
CID 43608159
3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133348760
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 25358367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133350456) is 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NC(c3ccccc3)c3cccc(F)c3)ncnc21.
What is the InChIKey of 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OZPAVJRJTZNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5/c1-26-19-15(17(20)25-26)18(22-11-23-19)24-16(12-6-3-2-4-7-12)13-8-5-9-14(21)10-13/h2-11,16H,1H3,(H,22,23,24).
What are the key properties of 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 412.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133350456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).