2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H21N5O3S — CID 167319831

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 167319831) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 167319831
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CSc1cc(-c2ccn3nc(N)c(C(=O)O)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
• InChI: InChI=1S/C21H21N5O3S/c1-10(11-3-4-11)25-9-13-7-12(8-15(30-2)16(13)20(25)27)14-5-6-26-19(23-14)17(21(28)29)18(22)24-26/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,24)(H,28,29)/t10-/m0/s1
• InChIKey: SXFQPDFJOYZIJM-JTQLQIEISA-N
• XLogP: 3.15
• TPSA: 113.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 167319831) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CSc1cc(-c2ccn3nc(N)c(C(=O)O)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.

What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is SXFQPDFJOYZIJM-JTQLQIEISA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-10(11-3-4-11)25-9-13-7-12(8-15(30-2)16(13)20(25)27)14-5-6-26-19(23-14)17(21(28)29)18(22)24-26/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,24)(H,28,29)/t10-/m0/s1.

What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 423.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 167319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).