methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate

C22H17ClF3N5O4S — CID 168889083

IUPACmethyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C(=O)C(F)(F)F)CC4)ncc2C(N)=O)c1
InChIInChI=1S/C22H17ClF3N5O4S/c1-35-19(33)12-6-16(36-9-12)17-13(18(27)32)7-28-21(30-17)29-15-5-10-2-3-31(20(34)22(24,25)26)8-11(10)4-14(15)23/h4-7,9H,2-3,8H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyKEIOXUVBRWXEGG-UHFFFAOYSA-N
MW539.92 g/mol
LogP3.93
Rot. Bonds5

About methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate

methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate (PubChem CID 168889083) has the molecular formula C22H17ClF3N5O4S and a molecular weight of 539.92 g/mol. Its IUPAC name is methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
PubChem CID168889083
Molecular FormulaC22H17ClF3N5O4S
Molecular Weight539.92 g/mol
Exact Mass539.06
IUPAC Namemethyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C(=O)C(F)(F)F)CC4)ncc2C(N)=O)c1
InChIInChI=1S/C22H17ClF3N5O4S/c1-35-19(33)12-6-16(36-9-12)17-13(18(27)32)7-28-21(30-17)29-15-5-10-2-3-31(20(34)22(24,25)26)8-11(10)4-14(15)23/h4-7,9H,2-3,8H2,1H3,(H2,27,32)(H,28,29,30)
InChIKeyKEIOXUVBRWXEGG-UHFFFAOYSA-N
XLogP3.93
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.92
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168889306
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
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
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
1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 59284585
1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888880
1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 168889628
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
CID 174189399
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
methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
CID 168888958

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate (CID 168889083) is methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate is COC(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C(=O)C(F)(F)F)CC4)ncc2C(N)=O)c1.
What is the InChIKey of methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate?
The InChIKey is KEIOXUVBRWXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O4S/c1-35-19(33)12-6-16(36-9-12)17-13(18(27)32)7-28-21(30-17)29-15-5-10-2-3-31(20(34)22(24,25)26)8-11(10)4-14(15)23/h4-7,9H,2-3,8H2,1H3,(H2,27,32)(H,28,29,30).
What are the key properties of methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate?
methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate has a molecular weight of 539.92 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168889083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).