2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H33N7O3S — CID 155383868

About 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383868) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155383868
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSNc1cc(-c2ccn3nc(N)c(C(=O)NC4CCC(O)CC4)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
• InChI: InChI=1S/C27H33N7O3S/c1-14(15-3-4-15)33-13-17-11-16(12-21(32-38-2)22(17)27(33)37)20-9-10-34-25(30-20)23(24(28)31-34)26(36)29-18-5-7-19(35)8-6-18/h9-12,14-15,18-19,32,35H,3-8,13H2,1-2H3,(H2,28,31)(H,29,36)
• InChIKey: WTYWZQKLBXWTHN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 137.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
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-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383868) is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSNc1cc(-c2ccn3nc(N)c(C(=O)NC4CCC(O)CC4)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-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WTYWZQKLBXWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-14(15-3-4-15)33-13-17-11-16(12-21(32-38-2)22(17)27(33)37)20-9-10-34-25(30-20)23(24(28)31-34)26(36)29-18-5-7-19(35)8-6-18/h9-12,14-15,18-19,32,35H,3-8,13H2,1-2H3,(H2,28,31)(H,29,36).

What are the key properties of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.46, 7 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-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).