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

C30H34F3N11O5S — CID 164621919

IUPAC2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C30H34F3N11O5S/c1-43(2)8-9-49-29(45)44(25-17-36-24(16-37-25)19-12-39-28(48-3)40-13-19)21-6-4-20(5-7-21)41-27-38-15-23(30(31,32)33)26(42-27)18-10-22(14-35-11-18)50(34,46)47/h10-17,20-21H,4-9H2,1-3H3,(H2,34,46,47)(H,38,41,42)
InChIKeyVZFZOBATQJTZIX-UHFFFAOYSA-N
MW717.74 g/mol
LogP3.39
Rot. Bonds11

About 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 164621919) has the molecular formula C30H34F3N11O5S and a molecular weight of 717.74 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 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 Name2-(dimethylamino)ethyl 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 CID164621919
Molecular FormulaC30H34F3N11O5S
Molecular Weight717.74 g/mol
Exact Mass717.24
IUPAC Name2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C30H34F3N11O5S/c1-43(2)8-9-49-29(45)44(25-17-36-24(16-37-25)19-12-39-28(48-3)40-13-19)21-6-4-20(5-7-21)41-27-38-15-23(30(31,32)33)26(42-27)18-10-22(14-35-11-18)50(34,46)47/h10-17,20-21H,4-9H2,1-3H3,(H2,34,46,47)(H,38,41,42)
InChIKeyVZFZOBATQJTZIX-UHFFFAOYSA-N
XLogP3.39
TPSA204.43 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.74
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 164621919) is 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1.
What is the InChIKey of 2-(dimethylamino)ethyl 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 VZFZOBATQJTZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N11O5S/c1-43(2)8-9-49-29(45)44(25-17-36-24(16-37-25)19-12-39-28(48-3)40-13-19)21-6-4-20(5-7-21)41-27-38-15-23(30(31,32)33)26(42-27)18-10-22(14-35-11-18)50(34,46)47/h10-17,20-21H,4-9H2,1-3H3,(H2,34,46,47)(H,38,41,42).
What are the key properties of 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 717.74 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 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 164621919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).