2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

C22H19ClF3N5O3S2 — CID 168888564

IUPAC2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCS(=O)(=O)N1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H19ClF3N5O3S2/c1-36(33,34)31-5-3-17-13(20(31)32)8-18(35-17)19-14(22(24,25)26)10-28-21(30-19)29-16-7-11-2-4-27-9-12(11)6-15(16)23/h6-8,10,27H,2-5,9H2,1H3,(H,28,29,30)
InChIKeyJZODEJBKZXKTLI-UHFFFAOYSA-N
MW558.01 g/mol
LogP4.22
Rot. Bonds4

About 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 168888564) has the molecular formula C22H19ClF3N5O3S2 and a molecular weight of 558.01 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID168888564
Molecular FormulaC22H19ClF3N5O3S2
Molecular Weight558.01 g/mol
Exact Mass557.06
IUPAC Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCS(=O)(=O)N1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H19ClF3N5O3S2/c1-36(33,34)31-5-3-17-13(20(31)32)8-18(35-17)19-14(22(24,25)26)10-28-21(30-19)29-16-7-11-2-4-27-9-12(11)6-15(16)23/h6-8,10,27H,2-5,9H2,1H3,(H,28,29,30)
InChIKeyJZODEJBKZXKTLI-UHFFFAOYSA-N
XLogP4.22
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 148649515
6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 162424669
6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 162424726
US20250144094, Example 32
CID 168888527
US20250144094, Example 204
CID 168888538
US20250144094, Example 202
CID 168888553
US20250144094, Example 83
CID 168888558
US20250144094, Example 11
CID 168888612
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 95
CID 168888642
US20250144094, Example 41
CID 168888665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 168888564) is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is CS(=O)(=O)N1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is JZODEJBKZXKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S2/c1-36(33,34)31-5-3-17-13(20(31)32)8-18(35-17)19-14(22(24,25)26)10-28-21(30-19)29-16-7-11-2-4-27-9-12(11)6-15(16)23/h6-8,10,27H,2-5,9H2,1H3,(H,28,29,30).
What are the key properties of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 558.01 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168888564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).