N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide

C22H24N6O4S — CID 162658943

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
SMILESCNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H24N6O4S/c1-12(14-4-5-14)27-11-16-8-15(9-18(21(16)22(27)30)33(31,32)23-3)17-6-7-28-20(25-17)10-19(26-28)24-13(2)29/h6-10,12,14,23H,4-5,11H2,1-3H3,(H,24,26,29)/t12-/m0/s1
InChIKeyAUVXHAYEWAWVGY-LBPRGKRZSA-N
MW468.54 g/mol
LogP2.02
Rot. Bonds6

About N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide (PubChem CID 162658943) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
PubChem CID162658943
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
SMILESCNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H24N6O4S/c1-12(14-4-5-14)27-11-16-8-15(9-18(21(16)22(27)30)33(31,32)23-3)17-6-7-28-20(25-17)10-19(26-28)24-13(2)29/h6-10,12,14,23H,4-5,11H2,1-3H3,(H,24,26,29)/t12-/m0/s1
InChIKeyAUVXHAYEWAWVGY-LBPRGKRZSA-N
XLogP2.02
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide (CID 162658943) is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide is CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?
The InChIKey is AUVXHAYEWAWVGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-12(14-4-5-14)27-11-16-8-15(9-18(21(16)22(27)30)33(31,32)23-3)17-6-7-28-20(25-17)10-19(26-28)24-13(2)29/h6-10,12,14,23H,4-5,11H2,1-3H3,(H,24,26,29)/t12-/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 162658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).