1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

C26H28N6O4S — CID 71539145

About 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 71539145) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 71539145
• Molecular Formula: C26H28N6O4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc(N2C3CCC2COC3)n1
• InChI: InChI=1S/C26H28N6O4S/c1-37(34,35)22-5-3-2-4-21(22)24-29-23(30-25(31-24)32-19-12-13-20(32)15-36-14-19)16-6-8-17(9-7-16)27-26(33)28-18-10-11-18/h2-9,18-20H,10-15H2,1H3,(H2,27,28,33)
• InChIKey: OQZKTVLGUXLLEG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 71539145) is 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc(N2C3CCC2COC3)n1.

What is the InChIKey of 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is OQZKTVLGUXLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-37(34,35)22-5-3-2-4-21(22)24-29-23(30-25(31-24)32-19-12-13-20(32)15-36-14-19)16-6-8-17(9-7-16)27-26(33)28-18-10-11-18/h2-9,18-20H,10-15H2,1H3,(H2,27,28,33).

What are the key properties of 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 520.62 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 71539145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).