5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C22H24N6O3S — CID 146546602

IUPAC5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(-c4ccnn4C)n3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H24N6O3S/c1-12(13-4-5-13)28-11-15-8-14(9-18(32(3,30)31)19(15)22(28)29)16-10-24-21(23)20(26-16)17-6-7-25-27(17)2/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24)/t12-/m0/s1
InChIKeyJIMQOVFHJNEULM-LBPRGKRZSA-N
MW452.54 g/mol
LogP2.28
Rot. Bonds5

About 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546602) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146546602
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(-c4ccnn4C)n3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H24N6O3S/c1-12(13-4-5-13)28-11-15-8-14(9-18(32(3,30)31)19(15)22(28)29)16-10-24-21(23)20(26-16)17-6-7-25-27(17)2/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24)/t12-/m0/s1
InChIKeyJIMQOVFHJNEULM-LBPRGKRZSA-N
XLogP2.28
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US11396502, Example 12
CID 146546264
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383508
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383829
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383842
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383904
2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384020
2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
CID 162656537
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 162658943
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-cyclopropylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168277245
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
CID 118045525
US10138241, Example 33
CID 134328591
US11078204, Ex. No. 2
CID 146544790

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546602) is 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(-c4ccnn4C)n3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is JIMQOVFHJNEULM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-12(13-4-5-13)28-11-15-8-14(9-18(32(3,30)31)19(15)22(28)29)16-10-24-21(23)20(26-16)17-6-7-25-27(17)2/h6-10,12-13H,4-5,11H2,1-3H3,(H2,23,24)/t12-/m0/s1.
What are the key properties of 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 452.54 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).