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

C31H35F3N10O5S — CID 153347601

IUPAC2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C31H35F3N10O5S/c1-43(2)9-10-49-30(45)44(26-18-36-25(17-37-26)20-13-39-29(48-3)40-14-20)22-7-5-21(6-8-22)41-28-38-16-24(31(32,33)34)27(42-28)19-11-23(15-35-12-19)50(4,46)47/h11-18,21-22H,5-10H2,1-4H3,(H,38,41,42)
InChIKeyUAXDHGKDBCEBGK-UHFFFAOYSA-N
MW716.75 g/mol
LogP4.14
Rot. Bonds11

About 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153347601) 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)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID153347601
Molecular FormulaC31H35F3N10O5S
Molecular Weight716.75 g/mol
Exact Mass716.25
IUPAC Name2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C31H35F3N10O5S/c1-43(2)9-10-49-30(45)44(26-18-36-25(17-37-26)20-13-39-29(48-3)40-14-20)22-7-5-21(6-8-22)41-28-38-16-24(31(32,33)34)27(42-28)19-11-23(15-35-12-19)50(4,46)47/h11-18,21-22H,5-10H2,1-4H3,(H,38,41,42)
InChIKeyUAXDHGKDBCEBGK-UHFFFAOYSA-N
XLogP4.14
TPSA178.41 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153347601) is 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(C)(=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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UAXDHGKDBCEBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N10O5S/c1-43(2)9-10-49-30(45)44(26-18-36-25(17-37-26)20-13-39-29(48-3)40-14-20)22-7-5-21(6-8-22)41-28-38-16-24(31(32,33)34)27(42-28)19-11-23(15-35-12-19)50(4,46)47/h11-18,21-22H,5-10H2,1-4H3,(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-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 716.75 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).