2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide

C21H21ClN6O2S — CID 59279483

About 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide (PubChem CID 59279483) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide
• PubChem CID: 59279483
• Molecular Formula: C21H21ClN6O2S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.11
• IUPAC Name: 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide
• SMILES: CCCCC(Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C21H21ClN6O2S/c1-3-4-9-17(19(29)27-21-26-13(2)11-31-21)30-20-14-10-25-28(18(14)23-12-24-20)16-8-6-5-7-15(16)22/h5-8,10-12,17H,3-4,9H2,1-2H3,(H,26,27,29)
• InChIKey: XLXVHERKNSKEAY-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide?

The IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide (CID 59279483) is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide.

What is the SMILES notation for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide?

The canonical SMILES for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide is CCCCC(Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1nc(C)cs1.

What is the InChIKey of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide?

The InChIKey is XLXVHERKNSKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-3-4-9-17(19(29)27-21-26-13(2)11-31-21)30-20-14-10-25-28(18(14)23-12-24-20)16-8-6-5-7-15(16)22/h5-8,10-12,17H,3-4,9H2,1-2H3,(H,26,27,29).

What are the key properties of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide?

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide has a molecular weight of 456.96 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 59279483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).