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

C24H30Cl3FN5O4PS — CID 175903693

IUPAC4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(S(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)N(C)CC2.Cl.Cl
InChIInChI=1S/C24H28ClFN5O4PS.2ClH/c1-14-17-12-20(21(35-3)10-15(17)8-9-31(14)2)29-24-27-13-18(25)23(30-24)28-19-7-6-16(37(26,33)34)11-22(19)36(4,5)32;;/h6-7,10-14H,8-9H2,1-5H3,(H2,27,28,29,30);2*1H
InChIKeyYOYGCXOLJXPFPW-UHFFFAOYSA-N
MW640.93 g/mol
LogP5.92
Rot. Bonds7

About 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

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 (PubChem CID 175903693) has the molecular formula C24H30Cl3FN5O4PS and a molecular weight of 640.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
PubChem CID175903693
Molecular FormulaC24H30Cl3FN5O4PS
Molecular Weight640.93 g/mol
Exact Mass639.08
IUPAC Name4-[[5-chloro-2-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(S(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)N(C)CC2.Cl.Cl
InChIInChI=1S/C24H28ClFN5O4PS.2ClH/c1-14-17-12-20(21(35-3)10-15(17)8-9-31(14)2)29-24-27-13-18(25)23(30-24)28-19-7-6-16(37(26,33)34)11-22(19)36(4,5)32;;/h6-7,10-14H,8-9H2,1-5H3,(H2,27,28,29,30);2*1H
InChIKeyYOYGCXOLJXPFPW-UHFFFAOYSA-N
XLogP5.92
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846447
4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
CID 175843866
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]-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-1,1,2-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]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 168846434
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 153297159
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846394
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
4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide
CID 168846385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(S(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)N(C)CC2.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is YOYGCXOLJXPFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN5O4PS.2ClH/c1-14-17-12-20(21(35-3)10-15(17)8-9-31(14)2)29-24-27-13-18(25)23(30-24)28-19-7-6-16(37(26,33)34)11-22(19)36(4,5)32;;/h6-7,10-14H,8-9H2,1-5H3,(H2,27,28,29,30);2*1H.
What are the key properties of 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?
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 has a molecular weight of 640.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175903693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).