2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H28N8O2S — CID 155383571

About 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383571) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155383571
• Molecular Formula: C26H28N8O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSNc1cc(-c2ccn3nc(N)c(C(=O)NC4(C#N)CCC4)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
• InChI: InChI=1S/C26H28N8O2S/c1-14(15-4-5-15)33-12-17-10-16(11-19(32-37-2)20(17)25(33)36)18-6-9-34-23(29-18)21(22(28)31-34)24(35)30-26(13-27)7-3-8-26/h6,9-11,14-15,32H,3-5,7-8,12H2,1-2H3,(H2,28,31)(H,30,35)
• InChIKey: GHMURZLZPLBAIL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 141.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383571) is 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSNc1cc(-c2ccn3nc(N)c(C(=O)NC4(C#N)CCC4)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2.

What is the InChIKey of 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GHMURZLZPLBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-14(15-4-5-15)33-12-17-10-16(11-19(32-37-2)20(17)25(33)36)18-6-9-34-23(29-18)21(22(28)31-34)24(35)30-26(13-27)7-3-8-26/h6,9-11,14-15,32H,3-5,7-8,12H2,1-2H3,(H2,28,31)(H,30,35).

What are the key properties of 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(1-cyanocyclobutyl)-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).