6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C15H16FIN6O2S — CID 140883125

IUPAC6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(I)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C15H16FIN6O2S/c1-7(2)23-14-11(12(17)22-23)13(18)20-15(21-14)19-10-5-4-8(6-9(10)16)26(3,24)25/h4-7H,1-3H3,(H3,18,19,20,21)
InChIKeyOMYFYNIPIVZOIR-UHFFFAOYSA-N
MW490.30 g/mol
LogP2.88
Rot. Bonds4

About 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 140883125) has the molecular formula C15H16FIN6O2S and a molecular weight of 490.30 g/mol. Its IUPAC name is 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID140883125
Molecular FormulaC15H16FIN6O2S
Molecular Weight490.30 g/mol
Exact Mass490.01
IUPAC Name6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(I)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C15H16FIN6O2S/c1-7(2)23-14-11(12(17)22-23)13(18)20-15(21-14)19-10-5-4-8(6-9(10)16)26(3,24)25/h4-7H,1-3H3,(H3,18,19,20,21)
InChIKeyOMYFYNIPIVZOIR-UHFFFAOYSA-N
XLogP2.88
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Triazolo[1,5-a]pyrimidine 16
CID 23645580
4-[4-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57544434
US8618114, 1.2.22(11).HCl
CID 58357790
US11512087, Example 4-2
CID 166594672
US11512087, Example 4-3
CID 166594673
(4-Methanesulfonyl-phenyl)-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-amine
CID 59612357
3-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)tetrahydrothiophene 1,1-dioxide
CID 43948706
N-(4-fluorophenyl)-N-[3-(methylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amine
CID 53352183
1-(1-benzylpiperidin-4-yl)-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 76310582
4-(4-Aminopyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 145953260
1-methyl-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 172446924
3-ethyl-N-[(4-fluorophenyl)methyl]-1-methyl-6-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 178297703

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 140883125) is 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)n1nc(I)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OMYFYNIPIVZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FIN6O2S/c1-7(2)23-14-11(12(17)22-23)13(18)20-15(21-14)19-10-5-4-8(6-9(10)16)26(3,24)25/h4-7H,1-3H3,(H3,18,19,20,21).
What are the key properties of 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 490.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-fluoro-4-methylsulfonylphenyl)-3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 140883125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).