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2091134-68-6 | JAK1-IN-3
CAS No: 2091134-68-6 Catalog No: AG01FNPZ MDL No:
Product Description
Catalog Number:
AG01FNPZ
Chemical Name:
JAK1-IN-3
CAS Number:
2091134-68-6
Molecular Formula:
C25H31N9O2
Molecular Weight:
489.5727
IUPAC Name:
(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
InChI:
InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1
InChI Key:
CVCVOSPZEVINRM-MRXNPFEDSA-N
SMILES:
COc1nn(cc1Nc1nccc(n1)c1c[nH]c2c1cccc2NC(=O)[C@H](N1CCN(CC1)C)C)C
UNII:
3BY9Z3M34G
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
489.26g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
489.584g/mol
Monoisotopic Mass:
489.26g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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