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4-({[5'-chloro-2'-({4-[(1-methoxypropan-2-yl)amino]cyclohexyl}amino)-[2,4'-bipyridin]-6-yl]amino}methyl)oxane-4-carbonitrile

4-({[5'-chloro-2'-({4-[(1-methoxypropan-2-yl)amino]cyclohexyl}amino)-[2,4'-bipyridin]-6-yl]amino}methyl)oxane-4-carbonitrile

CAS: 1263373-43-8

Formula: C27H37ClN6O2

SMILES: COCC(C)NC1CCC(CC1)NC1=NC=C(Cl)C(=C1)C1=NC(NCC2(CCOCC2)C#N)=CC=C1

IUPAC: 4-({[5'-chloro-2'-({4-[(1-methoxypropan-2-yl)amino]cyclohexyl}amino)-[2,4'-bipyridin]-6-yl]amino}methyl)oxane-4-carbonitrile

InChI: InChI=1/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)

Composition: C (63.21%), H (7.27%), Cl (6.91%), N (16.38%), O (6.24%)

Molar Mass: 513.08

Atom Count: 73

Heavy Atom Count: 36

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 512.2666522
Formal Charge 0
FSP3 0.59
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 3
InChIKey XWQVQSXLXAXOPJ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 145.29
Topological Polar Surface Area 104.12
Polarizability 56.24
Ring Count 4
Rotatable Bond Count 10

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