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

C26H33N7O3S — CID 155384193

IUPAC2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSNc1cc(-c2ccn3nc(N)c(C(=O)NCCC(C)(C)O)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C26H33N7O3S/c1-14(15-5-6-15)32-13-17-11-16(12-19(31-37-4)20(17)25(32)35)18-7-10-33-23(29-18)21(22(27)30-33)24(34)28-9-8-26(2,3)36/h7,10-12,14-15,31,36H,5-6,8-9,13H2,1-4H3,(H2,27,30)(H,28,34)
InChIKeyVWGPMRHQLVBTEH-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.31
Rot. Bonds9

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

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384193) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384193
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSNc1cc(-c2ccn3nc(N)c(C(=O)NCCC(C)(C)O)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C26H33N7O3S/c1-14(15-5-6-15)32-13-17-11-16(12-19(31-37-4)20(17)25(32)35)18-7-10-33-23(29-18)21(22(27)30-33)24(34)28-9-8-26(2,3)36/h7,10-12,14-15,31,36H,5-6,8-9,13H2,1-4H3,(H2,27,30)(H,28,34)
InChIKeyVWGPMRHQLVBTEH-UHFFFAOYSA-N
XLogP3.31
TPSA137.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384193) is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSNc1cc(-c2ccn3nc(N)c(C(=O)NCCC(C)(C)O)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VWGPMRHQLVBTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-14(15-5-6-15)32-13-17-11-16(12-19(31-37-4)20(17)25(32)35)18-7-10-33-23(29-18)21(22(27)30-33)24(34)28-9-8-26(2,3)36/h7,10-12,14-15,31,36H,5-6,8-9,13H2,1-4H3,(H2,27,30)(H,28,34).
What are the key properties of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).