5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C22H28N6O3S — CID 162679689

IUPAC5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC1NNCC1c1nc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)cnc1N
InChIInChI=1S/C22H28N6O3S/c1-11-16(8-25-27-11)20-21(23)24-9-17(26-20)14-6-15-10-28(12(2)13-4-5-13)22(29)19(15)18(7-14)32(3,30)31/h6-7,9,11-13,16,25,27H,4-5,8,10H2,1-3H3,(H2,23,24)/t11?,12-,16?/m0/s1
InChIKeyCQUOKFCGORBEJC-BGMSHATGSA-N
MW456.57 g/mol
LogP1.46
Rot. Bonds5

About 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 162679689) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID162679689
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC1NNCC1c1nc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)cnc1N
InChIInChI=1S/C22H28N6O3S/c1-11-16(8-25-27-11)20-21(23)24-9-17(26-20)14-6-15-10-28(12(2)13-4-5-13)22(29)19(15)18(7-14)32(3,30)31/h6-7,9,11-13,16,25,27H,4-5,8,10H2,1-3H3,(H2,23,24)/t11?,12-,16?/m0/s1
InChIKeyCQUOKFCGORBEJC-BGMSHATGSA-N
XLogP1.46
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one with MolForge

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Related Compounds

US11396502, Example 12
CID 146546264
US11078204, Ex. No. 2
CID 146544790
US11078204, Ex. No. 3
CID 146544891
US11396502, Example 7g
CID 165414701
US10858355, Example 31
CID 141716989
US11078204, Ex. No. 35
CID 146544830
US11078204, Ex. No. 36
CID 146544860
US11078204, Ex. No. 28
CID 146544868
US11078204, Ex. No. 8
CID 146544869
US11396502, Example 7l
CID 146546207
US11396502, Example 7m
CID 146546212
US11396502, Example 14
CID 146546227

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 162679689) is 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is CC1NNCC1c1nc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)cnc1N.
What is the InChIKey of 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is CQUOKFCGORBEJC-BGMSHATGSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-11-16(8-25-27-11)20-21(23)24-9-17(26-20)14-6-15-10-28(12(2)13-4-5-13)22(29)19(15)18(7-14)32(3,30)31/h6-7,9,11-13,16,25,27H,4-5,8,10H2,1-3H3,(H2,23,24)/t11?,12-,16?/m0/s1.
What are the key properties of 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 456.57 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-(3-methylpyrazolidin-4-yl)pyrazin-2-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 162679689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).