7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C19H15Cl2F3N4O2S2 — CID 170317636

IUPAC7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1Cl
InChIInChI=1S/C19H15Cl2F3N4O2S2/c1-32(29,30)15-6-14(31-17(15)21)16-11(19(22,23)24)8-26-18(28-16)27-13-5-9-2-3-25-7-10(9)4-12(13)20/h4-6,8,25H,2-3,7H2,1H3,(H,26,27,28)
InChIKeyLUKZHVMPYPEBOU-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.32
Rot. Bonds4

About 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 170317636) has the molecular formula C19H15Cl2F3N4O2S2 and a molecular weight of 523.39 g/mol. Its IUPAC name is 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID170317636
Molecular FormulaC19H15Cl2F3N4O2S2
Molecular Weight523.39 g/mol
Exact Mass522.00
IUPAC Name7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1Cl
InChIInChI=1S/C19H15Cl2F3N4O2S2/c1-32(29,30)15-6-14(31-17(15)21)16-11(19(22,23)24)8-26-18(28-16)27-13-5-9-2-3-25-7-10(9)4-12(13)20/h4-6,8,25H,2-3,7H2,1H3,(H,26,27,28)
InChIKeyLUKZHVMPYPEBOU-UHFFFAOYSA-N
XLogP5.32
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-3-yl]methanesulfonamide
CID 168889536
2-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylsulfonyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 168888564
N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 168888681
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-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
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
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
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-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888682
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 176737182
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 170317636) is 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1Cl.
What is the InChIKey of 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is LUKZHVMPYPEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O2S2/c1-32(29,30)15-6-14(31-17(15)21)16-11(19(22,23)24)8-26-18(28-16)27-13-5-9-2-3-25-7-10(9)4-12(13)20/h4-6,8,25H,2-3,7H2,1H3,(H,26,27,28).
What are the key properties of 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 523.39 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(5-chloro-4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 170317636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).