[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid

C14H15BrN6O3S — CID 166060966

IUPAC[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCc1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(Br)nn(C)c2n1
InChIInChI=1S/C14H15BrN6O3S/c1-8-17-13(11-12(15)19-21(2)14(11)18-8)16-7-9-3-5-10(6-4-9)20-25(22,23)24/h3-6,20H,7H2,1-2H3,(H,16,17,18)(H,22,23,24)
InChIKeyXPLPLLBAUSFABI-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.26
Rot. Bonds5

About [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid

[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 166060966) has the molecular formula C14H15BrN6O3S and a molecular weight of 427.28 g/mol. Its IUPAC name is [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
PubChem CID166060966
Molecular FormulaC14H15BrN6O3S
Molecular Weight427.28 g/mol
Exact Mass426.01
IUPAC Name[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCc1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(Br)nn(C)c2n1
InChIInChI=1S/C14H15BrN6O3S/c1-8-17-13(11-12(15)19-21(2)14(11)18-8)16-7-9-3-5-10(6-4-9)20-25(22,23)24/h3-6,20H,7H2,1-2H3,(H,16,17,18)(H,22,23,24)
InChIKeyXPLPLLBAUSFABI-UHFFFAOYSA-N
XLogP2.26
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060886
[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060851
4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539162
[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166061036
[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166060928
[4-(hydroxymethyl)phenyl]sulfamic acid
CID 141443136
4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539557
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539601
2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
CID 80795260
methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466618

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (CID 166060966) is [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is Cc1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(Br)nn(C)c2n1.
What is the InChIKey of [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The InChIKey is XPLPLLBAUSFABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6O3S/c1-8-17-13(11-12(15)19-21(2)14(11)18-8)16-7-9-3-5-10(6-4-9)20-25(22,23)24/h3-6,20H,7H2,1-2H3,(H,16,17,18)(H,22,23,24).
What are the key properties of [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 427.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166060966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).