7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C20H18ClF3N4O2S2 — CID 168888898

IUPAC7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-2-32(29,30)13-7-17(31-10-13)18-14(20(22,23)24)9-26-19(28-18)27-16-6-11-3-4-25-8-12(11)5-15(16)21/h5-7,9-10,25H,2-4,8H2,1H3,(H,26,27,28)
InChIKeyVSMYYZOVMIUGIH-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.06
Rot. Bonds5

About 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888898) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168888898
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC Name7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-2-32(29,30)13-7-17(31-10-13)18-14(20(22,23)24)9-26-19(28-18)27-16-6-11-3-4-25-8-12(11)5-15(16)21/h5-7,9-10,25H,2-4,8H2,1H3,(H,26,27,28)
InChIKeyVSMYYZOVMIUGIH-UHFFFAOYSA-N
XLogP5.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888898) is 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is VSMYYZOVMIUGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c1-2-32(29,30)13-7-17(31-10-13)18-14(20(22,23)24)9-26-19(28-18)27-16-6-11-3-4-25-8-12(11)5-15(16)21/h5-7,9-10,25H,2-4,8H2,1H3,(H,26,27,28).
What are the key properties of 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 502.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(4-ethylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).