1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C25H28F4N8O3S — CID 170002504

About 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 170002504) has the molecular formula C25H28F4N8O3S and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• PubChem CID: 170002504
• Molecular Formula: C25H28F4N8O3S
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• SMILES: CS(C)(C)CCOCn1nc(-c2ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C25H28F4N8O3S/c1-41(2,3)9-8-39-13-37-22-19(21(30)31-12-32-22)20(35-37)14-4-5-16(15(26)10-14)33-23(38)34-18-11-17(40-36-18)24(6-7-24)25(27,28)29/h4-5,10-12H,6-9,13H2,1-3H3,(H2,30,31,32)(H2,33,34,36,38)
• InChIKey: TUQGAWXYKJUELV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 146.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The IUPAC name of 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 170002504) is 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

What is the SMILES notation for 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The canonical SMILES for 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is CS(C)(C)CCOCn1nc(-c2ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)c2c(N)ncnc21.

What is the InChIKey of 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The InChIKey is TUQGAWXYKJUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N8O3S/c1-41(2,3)9-8-39-13-37-22-19(21(30)31-12-32-22)20(35-37)14-4-5-16(15(26)10-14)33-23(38)34-18-11-17(40-36-18)24(6-7-24)25(27,28)29/h4-5,10-12H,6-9,13H2,1-3H3,(H2,30,31,32)(H2,33,34,36,38).

What are the key properties of 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 596.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 170002504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).