2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide

C27H31N5O2S — CID 53050347

About 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide

2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 53050347) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
• PubChem CID: 53050347
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
• SMILES: CCn1nc(C)c2nc(SCC(=O)NCCCc3ccccc3)n(Cc3ccc(C)cc3)c(=O)c21
• InChI: InChI=1S/C27H31N5O2S/c1-4-32-25-24(20(3)30-32)29-27(31(26(25)34)17-22-14-12-19(2)13-15-22)35-18-23(33)28-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15H,4,8,11,16-18H2,1-3H3,(H,28,33)
• InChIKey: QAFPXCCCBYVPMN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide (CID 53050347) is 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide is CCn1nc(C)c2nc(SCC(=O)NCCCc3ccccc3)n(Cc3ccc(C)cc3)c(=O)c21.

What is the InChIKey of 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide?

The InChIKey is QAFPXCCCBYVPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-4-32-25-24(20(3)30-32)29-27(31(26(25)34)17-22-14-12-19(2)13-15-22)35-18-23(33)28-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15H,4,8,11,16-18H2,1-3H3,(H,28,33).

What are the key properties of 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide?

2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 489.65 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 53050347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).