N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride

C24H28ClFN6O3S — CID 170076497

IUPACN-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N(C)S(=O)(=O)F)cc3C)n1)C(C)N(C)CC2
InChIInChI=1S/C24H28ClFN6O3S/c1-14-10-17(32(4)36(26,33)34)6-7-20(14)28-23-19(25)13-27-24(30-23)29-21-12-18-15(2)31(3)9-8-16(18)11-22(21)35-5/h6-7,10-13,15H,8-9H2,1-5H3,(H2,27,28,29,30)
InChIKeyACZRKEKUOYCXEZ-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.13
Rot. Bonds7

About N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride

N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride (PubChem CID 170076497) has the molecular formula C24H28ClFN6O3S and a molecular weight of 535.05 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride.

Molecular Properties

Compound NameN-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride
PubChem CID170076497
Molecular FormulaC24H28ClFN6O3S
Molecular Weight535.05 g/mol
Exact Mass534.16
IUPAC NameN-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N(C)S(=O)(=O)F)cc3C)n1)C(C)N(C)CC2
InChIInChI=1S/C24H28ClFN6O3S/c1-14-10-17(32(4)36(26,33)34)6-7-20(14)28-23-19(25)13-27-24(30-23)29-21-12-18-15(2)31(3)9-8-16(18)11-22(21)35-5/h6-7,10-13,15H,8-9H2,1-5H3,(H2,27,28,29,30)
InChIKeyACZRKEKUOYCXEZ-UHFFFAOYSA-N
XLogP5.13
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride with MolForge

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Related Compounds

4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
CID 175903693
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846447
N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride
CID 170078584
7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 170076465
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline
CID 168846433
7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846362
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846382
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 170078480
4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
CID 175843866

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride?
The IUPAC name of N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride (CID 170076497) is N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride.
What is the SMILES notation for N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride?
The canonical SMILES for N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N(C)S(=O)(=O)F)cc3C)n1)C(C)N(C)CC2.
What is the InChIKey of N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride?
The InChIKey is ACZRKEKUOYCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O3S/c1-14-10-17(32(4)36(26,33)34)6-7-20(14)28-23-19(25)13-27-24(30-23)29-21-12-18-15(2)31(3)9-8-16(18)11-22(21)35-5/h6-7,10-13,15H,8-9H2,1-5H3,(H2,27,28,29,30).
What are the key properties of N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride?
N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride has a molecular weight of 535.05 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-methylphenyl]-N-methylsulfamoyl fluoride is sourced from PubChem (CID 170076497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).