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

C23H26F3N7O3S — CID 155384209

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

2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384209) has the molecular formula C23H26F3N7O3S and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155384209
• Molecular Formula: C23H26F3N7O3S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCC(CO)NC(=O)c1c(N)nn2ccc(-c3cc4c(c(NSC)c3)C(=O)N(C(C)C(F)(F)F)C4)nc12
• InChI: InChI=1S/C23H26F3N7O3S/c1-4-14(10-34)28-21(35)18-19(27)30-33-6-5-15(29-20(18)33)12-7-13-9-32(11(2)23(24,25)26)22(36)17(13)16(8-12)31-37-3/h5-8,11,14,31,34H,4,9-10H2,1-3H3,(H2,27,30)(H,28,35)
• InChIKey: ITPFVOGQKWHHTQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 137.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.08
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-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384209) is 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(CO)NC(=O)c1c(N)nn2ccc(-c3cc4c(c(NSC)c3)C(=O)N(C(C)C(F)(F)F)C4)nc12.

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

The InChIKey is ITPFVOGQKWHHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3S/c1-4-14(10-34)28-21(35)18-19(27)30-33-6-5-15(29-20(18)33)12-7-13-9-32(11(2)23(24,25)26)22(36)17(13)16(8-12)31-37-3/h5-8,11,14,31,34H,4,9-10H2,1-3H3,(H2,27,30)(H,28,35).

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

2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(1-hydroxybutan-2-yl)-5-[7-(methylsulfanylamino)-1-oxo-2-(1,1,1-trifluoropropan-2-yl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).