2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C31H35F3N10O5S — CID 164625267

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

2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164625267) has the molecular formula C31H35F3N10O5S and a molecular weight of 716.75 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 164625267
• Molecular Formula: C31H35F3N10O5S
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.25
• IUPAC Name: 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ncc(-c2ccc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C31H35F3N10O5S/c1-43(2)10-11-49-30(45)44(26-9-4-19(14-37-26)21-15-39-29(48-3)40-16-21)23-7-5-22(6-8-23)41-28-38-18-25(31(32,33)34)27(42-28)20-12-24(17-36-13-20)50(35,46)47/h4,9,12-18,22-23H,5-8,10-11H2,1-3H3,(H2,35,46,47)(H,38,41,42)
• InChIKey: XAUKWMBFIFMMJQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 191.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164625267) is 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)nc2)cn1.

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

The InChIKey is XAUKWMBFIFMMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N10O5S/c1-43(2)10-11-49-30(45)44(26-9-4-19(14-37-26)21-15-39-29(48-3)40-16-21)23-7-5-22(6-8-23)41-28-38-18-25(31(32,33)34)27(42-28)20-12-24(17-36-13-20)50(35,46)47/h4,9,12-18,22-23H,5-8,10-11H2,1-3H3,(H2,35,46,47)(H,38,41,42).

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

2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 716.75 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164625267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).