7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C22H21ClF3N5O2S3 — CID 170570240

IUPAC7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)S(=O)CN(C)CS5=O)n3)c(Cl)cc2C1
InChIInChI=1S/C22H21ClF3N5O2S3/c1-30-4-3-12-6-16(15(23)5-13(12)9-30)28-21-27-8-14(22(24,25)26)19(29-21)17-7-18-20(34-17)36(33)11-31(2)10-35(18)32/h5-8H,3-4,9-11H2,1-2H3,(H,27,28,29)
InChIKeyOXROSFLEZURPOT-UHFFFAOYSA-N
MW576.09 g/mol
LogP4.68
Rot. Bonds3

About 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 170570240) has the molecular formula C22H21ClF3N5O2S3 and a molecular weight of 576.09 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID170570240
Molecular FormulaC22H21ClF3N5O2S3
Molecular Weight576.09 g/mol
Exact Mass575.05
IUPAC Name7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)S(=O)CN(C)CS5=O)n3)c(Cl)cc2C1
InChIInChI=1S/C22H21ClF3N5O2S3/c1-30-4-3-12-6-16(15(23)5-13(12)9-30)28-21-27-8-14(22(24,25)26)19(29-21)17-7-18-20(34-17)36(33)11-31(2)10-35(18)32/h5-8H,3-4,9-11H2,1-2H3,(H,27,28,29)
InChIKeyOXROSFLEZURPOT-UHFFFAOYSA-N
XLogP4.68
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine
CID 170570009
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 170569802
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889226
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889079
7-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889055
7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 170570066
6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine
CID 168889054
7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[2,3-b][1,4,5]oxathiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 168888694
7-[2-[[7-chloro-2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889607
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 168888537
5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 168889352
7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 170317636

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 170570240) is 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)S(=O)CN(C)CS5=O)n3)c(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is OXROSFLEZURPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S3/c1-30-4-3-12-6-16(15(23)5-13(12)9-30)28-21-27-8-14(22(24,25)26)19(29-21)17-7-18-20(34-17)36(33)11-31(2)10-35(18)32/h5-8H,3-4,9-11H2,1-2H3,(H,27,28,29).
What are the key properties of 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 576.09 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 170570240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).