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aurora kinase inhibitor III

aurora kinase inhibitor III

CAS: 879127-16-9

Formula: C21H18F3N5O

SMILES: FC(F)(F)C1=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=CC=C1

IUPAC: N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

InChI: InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)

Composition: C (61.01%), H (4.39%), F (13.79%), N (16.94%), O (3.87%)

Molar Mass: 413.404

Atom Count: 48

Heavy Atom Count: 30

Properties
Properties
Common Names aurora kinase inhibitor III
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 413.146344709
Formal Charge 0
FSP3 0.19
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey RDTDWGQDFJPTPD-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 108.19
Topological Polar Surface Area 78.94
Polarizability 38.88
Ring Count 4
Rotatable Bond Count 7

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