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

C21H17ClF3N5OS — CID 168889641

IUPAC2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESO=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H17ClF3N5OS/c22-14-5-11-8-26-3-1-10(11)6-15(14)29-20-28-9-13(21(23,24)25)18(30-20)17-7-12-16(32-17)2-4-27-19(12)31/h5-7,9,26H,1-4,8H2,(H,27,31)(H,28,29,30)
InChIKeyCPSXTXJUYPXYJG-UHFFFAOYSA-N
MW479.92 g/mol
LogP4.55
Rot. Bonds3

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

2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (PubChem CID 168889641) has the molecular formula C21H17ClF3N5OS and a molecular weight of 479.92 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
PubChem CID168889641
Molecular FormulaC21H17ClF3N5OS
Molecular Weight479.92 g/mol
Exact Mass479.08
IUPAC Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESO=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H17ClF3N5OS/c22-14-5-11-8-26-3-1-10(11)6-15(14)29-20-28-9-13(21(23,24)25)18(30-20)17-7-12-16(32-17)2-4-27-19(12)31/h5-7,9,26H,1-4,8H2,(H,27,31)(H,28,29,30)
InChIKeyCPSXTXJUYPXYJG-UHFFFAOYSA-N
XLogP4.55
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[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]-6,7-dihydro-5H-thieno[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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (CID 168889641) is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[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]-6,7-dihydro-5H-thieno[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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is O=C1NCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21.
What is the InChIKey of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The InChIKey is CPSXTXJUYPXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5OS/c22-14-5-11-8-26-3-1-10(11)6-15(14)29-20-28-9-13(21(23,24)25)18(30-20)17-7-12-16(32-17)2-4-27-19(12)31/h5-7,9,26H,1-4,8H2,(H,27,31)(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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one has a molecular weight of 479.92 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 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]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168889641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).