2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C25H25ClF3N5O2S — CID 168888665

IUPAC2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOCCN1CCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C25H25ClF3N5O2S/c1-36-8-7-34-6-2-3-20-16(23(34)35)11-21(37-20)22-17(25(27,28)29)13-31-24(33-22)32-19-10-14-4-5-30-12-15(14)9-18(19)26/h9-11,13,30H,2-8,12H2,1H3,(H,31,32,33)
InChIKeyWQWUHTPXCVWZRM-UHFFFAOYSA-N
MW552.02 g/mol
LogP5.30
Rot. Bonds6

About 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 168888665) has the molecular formula C25H25ClF3N5O2S and a molecular weight of 552.02 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
PubChem CID168888665
Molecular FormulaC25H25ClF3N5O2S
Molecular Weight552.02 g/mol
Exact Mass551.14
IUPAC Name2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOCCN1CCCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C25H25ClF3N5O2S/c1-36-8-7-34-6-2-3-20-16(23(34)35)11-21(37-20)22-17(25(27,28)29)13-31-24(33-22)32-19-10-14-4-5-30-12-15(14)9-18(19)26/h9-11,13,30H,2-8,12H2,1H3,(H,31,32,33)
InChIKeyWQWUHTPXCVWZRM-UHFFFAOYSA-N
XLogP5.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-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-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The IUPAC name of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 168888665) is 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-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-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The canonical SMILES for 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is COCCN1CCCc2sc(-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-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The InChIKey is WQWUHTPXCVWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2S/c1-36-8-7-34-6-2-3-20-16(23(34)35)11-21(37-20)22-17(25(27,28)29)13-31-24(33-22)32-19-10-14-4-5-30-12-15(14)9-18(19)26/h9-11,13,30H,2-8,12H2,1H3,(H,31,32,33).
What are the key properties of 2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 552.02 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyethyl)-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 168888665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).