(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C30H33F3N10O6S — CID 164611107

About (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164611107) has the molecular formula C30H33F3N10O6S and a molecular weight of 718.72 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 164611107
• Molecular Formula: C30H33F3N10O6S
• Molecular Weight: 718.72 g/mol
• Exact Mass: 718.23
• IUPAC Name: (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C30H33F3N10O6S/c1-29(2,45)16-49-28(44)43(24-15-36-23(14-37-24)18-10-39-27(48-3)40-11-18)20-6-4-19(5-7-20)41-26-38-13-22(30(31,32)33)25(42-26)17-8-21(12-35-9-17)50(34,46)47/h8-15,19-20,45H,4-7,16H2,1-3H3,(H2,34,46,47)(H,38,41,42)
• InChIKey: ZAXXMPKELNBUBB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 221.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164611107) is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1.

What is the InChIKey of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is ZAXXMPKELNBUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N10O6S/c1-29(2,45)16-49-28(44)43(24-15-36-23(14-37-24)18-10-39-27(48-3)40-11-18)20-6-4-19(5-7-20)41-26-38-13-22(30(31,32)33)25(42-26)17-8-21(12-35-9-17)50(34,46)47/h8-15,19-20,45H,4-7,16H2,1-3H3,(H2,34,46,47)(H,38,41,42).

What are the key properties of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 718.72 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164611107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).