3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C19H22BrN5O2 — CID 133356772

IUPAC3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(Br)nn3C)c(OC2CCCC2)c1
InChIInChI=1S/C19H22BrN5O2/c1-25-19-16(17(20)24-25)18(22-11-23-19)21-10-12-7-8-14(26-2)9-15(12)27-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,22,23)
InChIKeyANEHIAIXDSXKGM-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.07
Rot. Bonds6

About 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133356772) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133356772
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(Br)nn3C)c(OC2CCCC2)c1
InChIInChI=1S/C19H22BrN5O2/c1-25-19-16(17(20)24-25)18(22-11-23-19)21-10-12-7-8-14(26-2)9-15(12)27-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,22,23)
InChIKeyANEHIAIXDSXKGM-UHFFFAOYSA-N
XLogP4.07
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118559040
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-methylpyrazin-2-amine
CID 139004064
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 133492466
N-[(2-cyclohexyloxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056453
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171090745
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
2-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 139010596
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
N-[(2-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431901

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133356772) is 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(Br)nn3C)c(OC2CCCC2)c1.
What is the InChIKey of 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ANEHIAIXDSXKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-25-19-16(17(20)24-25)18(22-11-23-19)21-10-12-7-8-14(26-2)9-15(12)27-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,22,23).
What are the key properties of 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 432.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133356772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).