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

C23H23ClF3N5O3S2 — CID 168888558

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

7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888558) has the molecular formula C23H23ClF3N5O3S2 and a molecular weight of 574.05 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• PubChem CID: 168888558
• Molecular Formula: C23H23ClF3N5O3S2
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.09
• IUPAC Name: 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• SMILES: CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1N1CCOCC1
• InChI: InChI=1S/C23H23ClF3N5O3S2/c1-37(33,34)19-10-18(36-21(19)32-4-6-35-7-5-32)20-15(23(25,26)27)12-29-22(31-20)30-17-9-13-2-3-28-11-14(13)8-16(17)24/h8-10,12,28H,2-7,11H2,1H3,(H,29,30,31)
• InChIKey: DQLQLFPOTZIRHO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The IUPAC name of 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888558) is 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-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-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The canonical SMILES for 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1N1CCOCC1.

What is the InChIKey of 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The InChIKey is DQLQLFPOTZIRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3S2/c1-37(33,34)19-10-18(36-21(19)32-4-6-35-7-5-32)20-15(23(25,26)27)12-29-22(31-20)30-17-9-13-2-3-28-11-14(13)8-16(17)24/h8-10,12,28H,2-7,11H2,1H3,(H,29,30,31).

What are the key properties of 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 574.05 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-(4-methylsulfonyl-5-morpholin-4-ylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).