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

C21H26N6O3S — CID 162679690

IUPAC5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(C4CNNC4)n3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H26N6O3S/c1-11(12-3-4-12)27-10-14-5-13(6-17(31(2,29)30)18(14)21(27)28)16-9-23-20(22)19(26-16)15-7-24-25-8-15/h5-6,9,11-12,15,24-25H,3-4,7-8,10H2,1-2H3,(H2,22,23)/t11-/m0/s1
InChIKeyZYENCJQNQPGDRJ-NSHDSACASA-N
MW442.55 g/mol
LogP1.08
Rot. Bonds5

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

5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 162679690) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID162679690
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(C4CNNC4)n3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H26N6O3S/c1-11(12-3-4-12)27-10-14-5-13(6-17(31(2,29)30)18(14)21(27)28)16-9-23-20(22)19(26-16)15-7-24-25-8-15/h5-6,9,11-12,15,24-25H,3-4,7-8,10H2,1-2H3,(H2,22,23)/t11-/m0/s1
InChIKeyZYENCJQNQPGDRJ-NSHDSACASA-N
XLogP1.08
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 162679690) is 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)c(C4CNNC4)n3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is ZYENCJQNQPGDRJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-11(12-3-4-12)27-10-14-5-13(6-17(31(2,29)30)18(14)21(27)28)16-9-23-20(22)19(26-16)15-7-24-25-8-15/h5-6,9,11-12,15,24-25H,3-4,7-8,10H2,1-2H3,(H2,22,23)/t11-/m0/s1.
What are the key properties of 5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-(5-amino-6-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 442.55 g/mol, XLogP of 1.08, 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-pyrazolidin-4-ylpyrazin-2-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 162679690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).