3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C24H26N4O4S — CID 118255736

IUPAC3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1OC
InChIInChI=1S/C24H26N4O4S/c1-15-11-22(25-14-17-7-6-8-19(12-17)33(5,29)30)28-24(26-15)23(16(2)27-28)18-9-10-20(31-3)21(13-18)32-4/h6-13,25H,14H2,1-5H3
InChIKeyJBKQNEDBXTWVCM-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.05
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 118255736) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID118255736
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1OC
InChIInChI=1S/C24H26N4O4S/c1-15-11-22(25-14-17-7-6-8-19(12-17)33(5,29)30)28-24(26-15)23(16(2)27-28)18-9-10-20(31-3)21(13-18)32-4/h6-13,25H,14H2,1-5H3
InChIKeyJBKQNEDBXTWVCM-UHFFFAOYSA-N
XLogP4.05
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 118255736) is 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JBKQNEDBXTWVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15-11-22(25-14-17-7-6-8-19(12-17)33(5,29)30)28-24(26-15)23(16(2)27-28)18-9-10-20(31-3)21(13-18)32-4/h6-13,25H,14H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 466.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 118255736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).