2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C24H24N6O5S — CID 127039007

IUPAC2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)nn23)c1
InChIInChI=1S/C24H24N6O5S/c1-14-21-26-13-19(20(25)31)22(27-16-8-6-9-17(12-16)35-4)30(21)28-23(14)36(33,34)18-10-5-7-15(11-18)24(32)29(2)3/h5-13,27H,1-4H3,(H2,25,31)
InChIKeyWVKXJBSUIFCWOJ-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.42
Rot. Bonds7

About 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127039007) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127039007
Molecular FormulaC24H24N6O5S
Molecular Weight508.56 g/mol
Exact Mass508.15
IUPAC Name2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)nn23)c1
InChIInChI=1S/C24H24N6O5S/c1-14-21-26-13-19(20(25)31)22(27-16-8-6-9-17(12-16)35-4)30(21)28-23(14)36(33,34)18-10-5-7-15(11-18)24(32)29(2)3/h5-13,27H,1-4H3,(H2,25,31)
InChIKeyWVKXJBSUIFCWOJ-UHFFFAOYSA-N
XLogP2.42
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolopyrimidine derivative 56
CID 90725181
Pyrazolopyrimidine derivative 39
CID 91020834
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
8-(3-Methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one
CID 127040006
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
1-(3-methoxyphenyl)-N-[(E)-(3-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604947
N-(3-methoxyphenyl)-1-methyl-6-(3-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 52949440
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)benzamide
CID 52950005
7-(3-Methoxyanilino)-3-methyl-2-methylsulfonylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127038665
2-(Benzenesulfonyl)-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039005
7-(3-Methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 127039007) is 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)nn23)c1.
What is the InChIKey of 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WVKXJBSUIFCWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-14-21-26-13-19(20(25)31)22(27-16-8-6-9-17(12-16)35-4)30(21)28-23(14)36(33,34)18-10-5-7-15(11-18)24(32)29(2)3/h5-13,27H,1-4H3,(H2,25,31).
What are the key properties of 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).