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

C19H18N6O3S — CID 166060851

IUPAC[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1nc(-c2ccccc2)c2c(NCc3ccc(NS(=O)(=O)O)cc3)ncnc21
InChIInChI=1S/C19H18N6O3S/c1-25-19-16(17(23-25)14-5-3-2-4-6-14)18(21-12-22-19)20-11-13-7-9-15(10-8-13)24-29(26,27)28/h2-10,12,24H,11H2,1H3,(H,20,21,22)(H,26,27,28)
InChIKeyZCMOACVNNCUPTF-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.86
Rot. Bonds6

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

[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 166060851) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
PubChem CID166060851
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1nc(-c2ccccc2)c2c(NCc3ccc(NS(=O)(=O)O)cc3)ncnc21
InChIInChI=1S/C19H18N6O3S/c1-25-19-16(17(23-25)14-5-3-2-4-6-14)18(21-12-22-19)20-11-13-7-9-15(10-8-13)24-29(26,27)28/h2-10,12,24H,11H2,1H3,(H,20,21,22)(H,26,27,28)
InChIKeyZCMOACVNNCUPTF-UHFFFAOYSA-N
XLogP2.86
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.86
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-[[(3-bromo-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060966
4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 137284703
[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166060928
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
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539601
N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4115346
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136490

Frequently Asked Questions

What is the IUPAC name of [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid (CID 166060851) is [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[(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)ncnc21.
What is the InChIKey of [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
The InChIKey is ZCMOACVNNCUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-25-19-16(17(23-25)14-5-3-2-4-6-14)18(21-12-22-19)20-11-13-7-9-15(10-8-13)24-29(26,27)28/h2-10,12,24H,11H2,1H3,(H,20,21,22)(H,26,27,28).
What are the key properties of [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid?
[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 410.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166060851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).