4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

C21H21N5O4S — CID 42807564

IUPAC4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(S(C)(=O)=O)nc3nn(-c4cccc(C)c4)c(N)c23)cc1OC
InChIInChI=1S/C21H21N5O4S/c1-12-6-5-7-14(10-12)26-19(22)17-18(13-8-9-15(29-2)16(11-13)30-3)23-21(31(4,27)28)24-20(17)25-26/h5-11H,22H2,1-4H3
InChIKeyIDZDDJKPSYLPMX-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.79
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807564) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807564
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(S(C)(=O)=O)nc3nn(-c4cccc(C)c4)c(N)c23)cc1OC
InChIInChI=1S/C21H21N5O4S/c1-12-6-5-7-14(10-12)26-19(22)17-18(13-8-9-15(29-2)16(11-13)30-3)23-21(31(4,27)28)24-20(17)25-26/h5-11H,22H2,1-4H3
InChIKeyIDZDDJKPSYLPMX-UHFFFAOYSA-N
XLogP2.79
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42807564) is 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(S(C)(=O)=O)nc3nn(-c4cccc(C)c4)c(N)c23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is IDZDDJKPSYLPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12-6-5-7-14(10-12)26-19(22)17-18(13-8-9-15(29-2)16(11-13)30-3)23-21(31(4,27)28)24-20(17)25-26/h5-11H,22H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 439.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).