1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea

C27H26N8O3S — CID 155586239

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea (PubChem CID 155586239) has the molecular formula C27H26N8O3S and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea
• PubChem CID: 155586239
• Molecular Formula: C27H26N8O3S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea
• SMILES: CSc1cc(Oc2ncnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
• InChI: InChI=1S/C27H26N8O3S/c1-27(2,3)20-13-21(35(34-20)16-8-6-5-7-9-16)32-26(37)31-18-11-10-17(12-19(18)39-4)38-25-23-24(29-15-30-25)33-22(36)14-28-23/h5-15H,1-4H3,(H2,31,32,37)(H,29,30,33,36)
• InChIKey: BSLADLBJXNLLQO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea (CID 155586239) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea is CSc1cc(Oc2ncnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea?

The InChIKey is BSLADLBJXNLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3S/c1-27(2,3)20-13-21(35(34-20)16-8-6-5-7-9-16)32-26(37)31-18-11-10-17(12-19(18)39-4)38-25-23-24(29-15-30-25)33-22(36)14-28-23/h5-15H,1-4H3,(H2,31,32,37)(H,29,30,33,36).

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea has a molecular weight of 542.63 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-methylsulfanyl-4-[(7-oxo-8H-pteridin-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).