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

C19H17ClN6O3S — CID 166060886

IUPAC[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1nc(-c2ccccc2)c2c(NCc3ccc(NS(=O)(=O)O)cc3)nc(Cl)nc21
InChIInChI=1S/C19H17ClN6O3S/c1-26-18-15(16(24-26)13-5-3-2-4-6-13)17(22-19(20)23-18)21-11-12-7-9-14(10-8-12)25-30(27,28)29/h2-10,25H,11H2,1H3,(H,21,22,23)(H,27,28,29)
InChIKeyZIATUYPJQHFYBB-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.51
Rot. Bonds6

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

[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 166060886) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
PubChem CID166060886
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1nc(-c2ccccc2)c2c(NCc3ccc(NS(=O)(=O)O)cc3)nc(Cl)nc21
InChIInChI=1S/C19H17ClN6O3S/c1-26-18-15(16(24-26)13-5-3-2-4-6-13)17(22-19(20)23-18)21-11-12-7-9-14(10-8-12)25-30(27,28)29/h2-10,25H,11H2,1H3,(H,21,22,23)(H,27,28,29)
InChIKeyZIATUYPJQHFYBB-UHFFFAOYSA-N
XLogP3.51
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060851
N-benzyl-6-chloro-1-methyl-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166060920
4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539557
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539601
[4-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060966
[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166060928
[4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166061008
[4-[[[6-(ethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166061036
2-chloro-N-[(4-ethylphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886946
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)-N-methylbenzamide
CID 66576890
[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 66695061

Frequently Asked Questions

What is the IUPAC name of [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (CID 166060886) is [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is Cn1nc(-c2ccccc2)c2c(NCc3ccc(NS(=O)(=O)O)cc3)nc(Cl)nc21.
What is the InChIKey of [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The InChIKey is ZIATUYPJQHFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-26-18-15(16(24-26)13-5-3-2-4-6-13)17(22-19(20)23-18)21-11-12-7-9-14(10-8-12)25-30(27,28)29/h2-10,25H,11H2,1H3,(H,21,22,23)(H,27,28,29).
What are the key properties of [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 444.90 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166060886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).