7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C21H20ClF3N4O2S2 — CID 168889654

IUPAC7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H20ClF3N4O2S2/c1-3-29-5-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28)
InChIKeyPDEMZJDVQOQJPB-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.40
Rot. Bonds5

About 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168889654) has the molecular formula C21H20ClF3N4O2S2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168889654
Molecular FormulaC21H20ClF3N4O2S2
Molecular Weight517.00 g/mol
Exact Mass516.07
IUPAC Name7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C21H20ClF3N4O2S2/c1-3-29-5-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28)
InChIKeyPDEMZJDVQOQJPB-UHFFFAOYSA-N
XLogP5.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine 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 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168889654) is 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is PDEMZJDVQOQJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S2/c1-3-29-5-4-12-7-17(16(22)6-13(12)10-29)27-20-26-9-15(21(23,24)25)19(28-20)18-8-14(11-32-18)33(2,30)31/h6-9,11H,3-5,10H2,1-2H3,(H,26,27,28).
What are the key properties of 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 517.00 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168889654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).