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

C38H36Cl2F6N10OS3 — CID 168889222

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

bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide (PubChem CID 168889222) has the molecular formula C38H36Cl2F6N10OS3 and a molecular weight of 929.87 g/mol. Its IUPAC name is bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide.

Molecular Properties

• Compound Name: bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide
• PubChem CID: 168889222
• Molecular Formula: C38H36Cl2F6N10OS3
• Molecular Weight: 929.87 g/mol
• Exact Mass: 928.15
• IUPAC Name: bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide
• SMILES: CC.Nc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.Nc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.O=S
• InChI: InChI=1S/2C18H15ClF3N5S.C2H6.OS/c2*19-13-3-10-6-24-2-1-9(10)4-14(13)26-17-25-7-12(18(20,21)22)16(27-17)15-5-11(23)8-28-15;2*1-2/h2*3-5,7-8,24H,1-2,6,23H2,(H,25,26,27);1-2H3
• InChIKey: FPZPYTADVAHGIB-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 168.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.87
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide?

The IUPAC name of bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide (CID 168889222) is bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide.

What is the SMILES notation for bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide?

The canonical SMILES for bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide is CC.Nc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.Nc1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.O=S.

What is the InChIKey of bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide?

The InChIKey is FPZPYTADVAHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15ClF3N5S.C2H6.OS/c2*19-13-3-10-6-24-2-1-9(10)4-14(13)26-17-25-7-12(18(20,21)22)16(27-17)15-5-11(23)8-28-15;2*1-2/h2*3-5,7-8,24H,1-2,6,23H2,(H,25,26,27);1-2H3;.

What are the key properties of bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide?

bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide has a molecular weight of 929.87 g/mol, XLogP of 10.39, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine);ethane;sulfur monoxide is sourced from PubChem (CID 168889222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).