2-[3-(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetonitrile

2-[3-(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]acetonitrile

CAS: 1239875-86-5

Formula: C26H26FN7

SMILES: CN1CCN(CC1)C1=CC=C(NC2=NC(=C3C(C)=CNC3=N2)C2=CC(CC#N)=CC=C2)C=C1F

IUPAC: 2-[3-(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-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)

Composition: C (68.55%), H (5.75%), F (4.17%), N (21.52%)

Molar Mass: 455.541

Atom Count: 60

Heavy Atom Count: 34

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	455.223372028
Formal Charge	0
FSP3	0.27
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	BCFKACXAIBEPKR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	132.98
Topological Polar Surface Area	83.87
Polarizability	50.85
Ring Count	5
Rotatable Bond Count	5

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