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

C25H30ClN7O3S — CID 16905008

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

3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 16905008) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 16905008
• Molecular Formula: C25H30ClN7O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C
• InChI: InChI=1S/C25H30ClN7O3S/c1-5-35-13-11-27-22-18-14-29-33(23(18)31-25(30-22)37-15(2)3)12-10-28-24(34)20-16(4)36-32-21(20)17-8-6-7-9-19(17)26/h6-9,14-15H,5,10-13H2,1-4H3,(H,28,34)(H,27,30,31)
• InChIKey: WJVYKNYIWQRXKQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	4.82
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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 16905008) is 3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C.

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

The InChIKey is WJVYKNYIWQRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-5-35-13-11-27-22-18-14-29-33(23(18)31-25(30-22)37-15(2)3)12-10-28-24(34)20-16(4)36-32-21(20)17-8-6-7-9-19(17)26/h6-9,14-15H,5,10-13H2,1-4H3,(H,28,34)(H,27,30,31).

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

3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 544.08 g/mol, XLogP of 4.82, 12 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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 16905008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).