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

C18H15ClF3N5S — CID 168888681

IUPACN-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESNc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5S/c19-13-3-10-6-24-2-1-9(10)4-14(13)26-17-25-7-12(18(20,21)22)16(27-17)15-5-11(23)8-28-15/h3-5,7-8,24H,1-2,6,23H2,(H,25,26,27)
InChIKeyWCJMQNCLTCPYNH-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.85
Rot. Bonds3

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

N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888681) has the molecular formula C18H15ClF3N5S and a molecular weight of 425.87 g/mol. Its IUPAC name is N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168888681
Molecular FormulaC18H15ClF3N5S
Molecular Weight425.87 g/mol
Exact Mass425.07
IUPAC NameN-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESNc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5S/c19-13-3-10-6-24-2-1-9(10)4-14(13)26-17-25-7-12(18(20,21)22)16(27-17)15-5-11(23)8-28-15/h3-5,7-8,24H,1-2,6,23H2,(H,25,26,27)
InChIKeyWCJMQNCLTCPYNH-UHFFFAOYSA-N
XLogP4.85
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-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 N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888681) is N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine is Nc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is WCJMQNCLTCPYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5S/c19-13-3-10-6-24-2-1-9(10)4-14(13)26-17-25-7-12(18(20,21)22)16(27-17)15-5-11(23)8-28-15/h3-5,7-8,24H,1-2,6,23H2,(H,25,26,27).
What are the key properties of N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine?
N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 425.87 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).