7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C18H21N5O4S — CID 127039663

IUPAC7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C(C)C)c(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C18H21N5O4S/c1-10(2)14-17-20-9-13(15(19)24)16(23(17)22-18(14)28(4,25)26)21-11-6-5-7-12(8-11)27-3/h5-10,21H,1-4H3,(H2,19,24)
InChIKeyGYKIIBHKVXZXBY-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.11
Rot. Bonds6

About 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127039663) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127039663
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C(C)C)c(S(C)(=O)=O)nn23)c1
InChIInChI=1S/C18H21N5O4S/c1-10(2)14-17-20-9-13(15(19)24)16(23(17)22-18(14)28(4,25)26)21-11-6-5-7-12(8-11)27-3/h5-10,21H,1-4H3,(H2,19,24)
InChIKeyGYKIIBHKVXZXBY-UHFFFAOYSA-N
XLogP2.11
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-methoxy-phenyl)-amine
CID 49838518
6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49817355
Pyrazolopyrimidine derivative 56
CID 90725181
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
2-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039007
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
Pyrazolopyrimidine 2
CID 9604948
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239986
US10766902, Example 82
CID 134184728

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 127039663) is 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C(C)C)c(S(C)(=O)=O)nn23)c1.
What is the InChIKey of 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GYKIIBHKVXZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-10(2)14-17-20-9-13(15(19)24)16(23(17)22-18(14)28(4,25)26)21-11-6-5-7-12(8-11)27-3/h5-10,21H,1-4H3,(H2,19,24).
What are the key properties of 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127039663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).