7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline

C23H25ClFN5O4S — CID 170076465

IUPAC7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3C)n1)CN(C)C(C)C2
InChIInChI=1S/C23H25ClFN5O4S/c1-13-7-17(34-35(25,31)32)5-6-19(13)27-22-18(24)11-26-23(29-22)28-20-9-16-12-30(3)14(2)8-15(16)10-21(20)33-4/h5-7,9-11,14H,8,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyLUFFYGDDACXGKO-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.90
Rot. Bonds7

About 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline

7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 170076465) has the molecular formula C23H25ClFN5O4S and a molecular weight of 522.00 g/mol. Its IUPAC name is 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID170076465
Molecular FormulaC23H25ClFN5O4S
Molecular Weight522.00 g/mol
Exact Mass521.13
IUPAC Name7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3C)n1)CN(C)C(C)C2
InChIInChI=1S/C23H25ClFN5O4S/c1-13-7-17(34-35(25,31)32)5-6-19(13)27-22-18(24)11-26-23(29-22)28-20-9-16-12-30(3)14(2)8-15(16)10-21(20)33-4/h5-7,9-11,14H,8,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyLUFFYGDDACXGKO-UHFFFAOYSA-N
XLogP4.90
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 170078480
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846447
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846382
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 168846434
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
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-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane
CID 170078259
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846394
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
3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine
CID 170078380
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline (CID 170076465) is 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3C)n1)CN(C)C(C)C2.
What is the InChIKey of 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LUFFYGDDACXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4S/c1-13-7-17(34-35(25,31)32)5-6-19(13)27-22-18(24)11-26-23(29-22)28-20-9-16-12-30(3)14(2)8-15(16)10-21(20)33-4/h5-7,9-11,14H,8,12H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline?
7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 522.00 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(4-fluorosulfonyloxy-2-methylanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170076465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).