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1239875-86-5 | Benzeneacetonitrile, 3-[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-
CAS No: 1239875-86-5 Catalog No: AG000LB0 MDL No:
Product Description
Catalog Number:
AG000LB0
Chemical Name:
Benzeneacetonitrile, 3-[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-
CAS Number:
1239875-86-5
Molecular Formula:
C26H26FN7
Molecular Weight:
455.5299
IUPAC Name:
2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
InChI:
InChI=1S/C26H26FN7/c1-17-16-29-25-23(17)24(19-5-3-4-18(14-19)8-9-28)31-26(32-25)30-20-6-7-22(21(27)15-20)34-12-10-33(2)11-13-34/h3-7,14-16H,8,10-13H2,1-2H3,(H2,29,30,31,32)
InChI Key:
BCFKACXAIBEPKR-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1)c1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1c(C)c[nH]2
Properties
Complexity:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.223g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
455.541g/mol
Monoisotopic Mass:
455.223g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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