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451493-31-5 molecular structure
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bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide

ChemBase ID: 73203
Molecular Formular: C41H44ClFN6O7S2
Molecular Mass: 851.4054632
Monoisotopic Mass: 850.23854568
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)C#CC(N1CCN(CC1)C)(C)C)NC(=O)C=C.c1c(ccc(c1)S(=O)(=O)O)C.c1c(ccc(c1)S(=O)(=O)O)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)
InChIKey:
GTWJVFFZCKODEV-UHFFFAOYSA-N

Cite this record

CBID:73203 http://www.chembase.cn/molecule-73203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide
IUPAC Traditional name
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide bis(para-toluene sulfonate)
Synonyms
MP-412
AV-412
CAS Number
451493-31-5
PubChem SID
162038123
PubChem CID
11700696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2733 external link Add to cart Please log in.
Data Source Data ID
PubChem 11700696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.248921  H Acceptors
H Donor LogD (pH = 5.5) 2.6484463 
LogD (pH = 7.4) 4.419559  Log P 5.159708 
Molar Refractivity 141.4138 cm3 Polarizability 54.430214 Å3
Polar Surface Area 73.39 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
EGFR(HER) expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2733 external link
Related research area: Cancer

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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