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

C23H21ClF3N5OS — CID 168889516

IUPAC2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCN1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C23H21ClF3N5OS/c1-2-32-6-4-18-14(21(32)33)9-19(34-18)20-15(23(25,26)27)11-29-22(31-20)30-17-8-12-3-5-28-10-13(12)7-16(17)24/h7-9,11,28H,2-6,10H2,1H3,(H,29,30,31)
InChIKeyRHYJTKUEJMWRTA-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.28
Rot. Bonds4

About 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 168889516) has the molecular formula C23H21ClF3N5OS and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID168889516
Molecular FormulaC23H21ClF3N5OS
Molecular Weight507.97 g/mol
Exact Mass507.11
IUPAC Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCCN1CCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C23H21ClF3N5OS/c1-2-32-6-4-18-14(21(32)33)9-19(34-18)20-15(23(25,26)27)11-29-22(31-20)30-17-8-12-3-5-28-10-13(12)7-16(17)24/h7-9,11,28H,2-6,10H2,1H3,(H,29,30,31)
InChIKeyRHYJTKUEJMWRTA-UHFFFAOYSA-N
XLogP5.28
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.28
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-ethyl-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-ethyl-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 168889516) is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-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-ethyl-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is CCN1CCc2sc(-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is RHYJTKUEJMWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5OS/c1-2-32-6-4-18-14(21(32)33)9-19(34-18)20-15(23(25,26)27)11-29-22(31-20)30-17-8-12-3-5-28-10-13(12)7-16(17)24/h7-9,11,28H,2-6,10H2,1H3,(H,29,30,31).
What are the key properties of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-ethyl-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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 507.97 g/mol, XLogP of 5.28, 4 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-ethyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168889516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).