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

C22H19ClF3N5OS — CID 168889117

IUPAC2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCN1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H19ClF3N5OS/c1-31-5-3-17-13(20(31)32)8-18(33-17)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)
InChIKeyMWVCQLIZRXYSNE-UHFFFAOYSA-N
MW493.94 g/mol
LogP4.89
Rot. Bonds3

About 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 168889117) has the molecular formula C22H19ClF3N5OS and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID168889117
Molecular FormulaC22H19ClF3N5OS
Molecular Weight493.94 g/mol
Exact Mass493.10
IUPAC Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCN1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C22H19ClF3N5OS/c1-31-5-3-17-13(20(31)32)8-18(33-17)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)
InChIKeyMWVCQLIZRXYSNE-UHFFFAOYSA-N
XLogP4.89
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-methyl-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 168889117) is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-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-methyl-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is CN1CCc2sc(-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is MWVCQLIZRXYSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5OS/c1-31-5-3-17-13(20(31)32)8-18(33-17)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-methyl-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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 493.94 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168889117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).