3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H24ClN7O3S — CID 16901330

About 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 16901330) has the molecular formula C22H24ClN7O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 16901330
• Molecular Formula: C22H24ClN7O3S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.13
• IUPAC Name: 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C
• InChI: InChI=1S/C22H24ClN7O3S/c1-13-17(18(29-33-13)14-6-4-5-7-16(14)23)21(31)25-8-10-30-20-15(12-26-30)19(24-9-11-32-2)27-22(28-20)34-3/h4-7,12H,8-11H2,1-3H3,(H,25,31)(H,24,27,28)
• InChIKey: ROQAANRJWIGADM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 16901330) is 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C.

What is the InChIKey of 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is ROQAANRJWIGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3S/c1-13-17(18(29-33-13)14-6-4-5-7-16(14)23)21(31)25-8-10-30-20-15(12-26-30)19(24-9-11-32-2)27-22(28-20)34-3/h4-7,12H,8-11H2,1-3H3,(H,25,31)(H,24,27,28).

What are the key properties of 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 16901330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).