3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C21H20FN5O3S — CID 146756724

IUPAC3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)Cc2cccc(-c3nn(C)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C21H20FN5O3S/c1-12-9-14(7-8-16(12)30-3)31(28,29)10-13-5-4-6-15(18(13)22)19-17-20(23)24-11-25-21(17)27(2)26-19/h4-9,11H,10H2,1-3H3,(H2,23,24,25)
InChIKeyRONTVDRFVYHOCT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146756724) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146756724
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)Cc2cccc(-c3nn(C)c4ncnc(N)c34)c2F)cc1C
InChIInChI=1S/C21H20FN5O3S/c1-12-9-14(7-8-16(12)30-3)31(28,29)10-13-5-4-6-15(18(13)22)19-17-20(23)24-11-25-21(17)27(2)26-19/h4-9,11H,10H2,1-3H3,(H2,23,24,25)
InChIKeyRONTVDRFVYHOCT-UHFFFAOYSA-N
XLogP3.04
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269199
5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 149136187
3-(4-ethoxy-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166787512
3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139559153
1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58269223
3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139562099
3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 131967203
N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-methoxybenzenesulfonamide
CID 138707677
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279
8-(2,3-dimethylphenyl)-5-methoxyquinazolin-4-amine
CID 178009641
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81181419
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684578

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 146756724) is 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)Cc2cccc(-c3nn(C)c4ncnc(N)c34)c2F)cc1C.
What is the InChIKey of 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RONTVDRFVYHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-12-9-14(7-8-16(12)30-3)31(28,29)10-13-5-4-6-15(18(13)22)19-17-20(23)24-11-25-21(17)27(2)26-19/h4-9,11H,10H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 441.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146756724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).