4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride

C22H26Cl3FN5O4PS — CID 175843866

IUPAC4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-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)CNCC2.Cl.Cl
InChIInChI=1S/C22H24ClFN5O4PS.2ClH/c1-33-19-9-13-6-7-25-11-14(13)8-18(19)28-22-26-12-16(23)21(29-22)27-17-5-4-15(35(24,31)32)10-20(17)34(2,3)30;;/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H2,26,27,28,29);2*1H
InChIKeyMRTGLJPMWRLYGC-UHFFFAOYSA-N
MW612.88 g/mol
LogP5.02
Rot. Bonds7

About 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride

4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride (PubChem CID 175843866) has the molecular formula C22H26Cl3FN5O4PS and a molecular weight of 612.88 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride.

Molecular Properties

Compound Name4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
PubChem CID175843866
Molecular FormulaC22H26Cl3FN5O4PS
Molecular Weight612.88 g/mol
Exact Mass611.05
IUPAC Name4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-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)CNCC2.Cl.Cl
InChIInChI=1S/C22H24ClFN5O4PS.2ClH/c1-33-19-9-13-6-7-25-11-14(13)8-18(19)28-22-26-12-16(23)21(29-22)27-17-5-4-15(35(24,31)32)10-20(17)34(2,3)30;;/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H2,26,27,28,29);2*1H
InChIKeyMRTGLJPMWRLYGC-UHFFFAOYSA-N
XLogP5.02
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinoline
CID 168846434
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
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-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846362
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
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline
CID 168846433
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
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846394
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
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-(4-chloro-3-pyridinyl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290894

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride?
The IUPAC name of 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride (CID 175843866) is 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride.
What is the SMILES notation for 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride?
The canonical SMILES for 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-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)CNCC2.Cl.Cl.
What is the InChIKey of 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride?
The InChIKey is MRTGLJPMWRLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN5O4PS.2ClH/c1-33-19-9-13-6-7-25-11-14(13)8-18(19)28-22-26-12-16(23)21(29-22)27-17-5-4-15(35(24,31)32)10-20(17)34(2,3)30;;/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H2,26,27,28,29);2*1H.
What are the key properties of 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride?
4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride has a molecular weight of 612.88 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride is sourced from PubChem (CID 175843866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).