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908305-13-5 | Epertinib
CAS No: 908305-13-5 Catalog No: AG01FNV8 MDL No:
Product Description
Catalog Number:
AG01FNV8
Chemical Name:
Epertinib
CAS Number:
908305-13-5
Molecular Formula:
C30H27ClFN5O3
Molecular Weight:
560.0185
IUPAC Name:
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
InChI:
InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)/b37-27+/t24-/m1/s1
InChI Key:
IBCIAMOTBDGBJN-NRLRZRKLSA-N
SMILES:
CC#C/C(=N\OC[C@H]1COCCN1)/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
UNII:
60OIK33ZQR
Properties
Complexity:
899
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
559.179g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
560.026g/mol
Monoisotopic Mass:
559.179g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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