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1476074-39-1 | 4-Quinolinecarboxamide, N-methyl-8-[(1S)-1-methyl-2-[(2'-methyl[4,5'-bipyrimidin]-6-yl-4',6'-d2)amino]ethyl]-
CAS No: 1476074-39-1 Catalog No: AG001F09 MDL No:
Product Description
Catalog Number:
AG001F09
Chemical Name:
4-Quinolinecarboxamide, N-methyl-8-[(1S)-1-methyl-2-[(2'-methyl[4,5'-bipyrimidin]-6-yl-4',6'-d2)amino]ethyl]-
CAS Number:
1476074-39-1
Molecular Formula:
C23H21D2N7O
Molecular Weight:
415.4873
IUPAC Name:
8-[(2S)-1-[[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
InChI:
InChI=1S/C23H23N7O/c1-14(17-5-4-6-18-19(23(31)24-3)7-8-25-22(17)18)10-28-21-9-20(29-13-30-21)16-11-26-15(2)27-12-16/h4-9,11-14H,10H2,1-3H3,(H,24,31)(H,28,29,30)/t14-/m1/s1/i11D,12D
InChI Key:
PEACIOGDEQRHFA-KIYKJNLWSA-N
SMILES:
CNC(=O)c1ccnc2c1cccc2[C@@H](CNc1ncnc(c1)c1c([2H])nc(nc1[2H])C)C
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
415.209g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
2
Molecular Weight:
415.497g/mol
Monoisotopic Mass:
415.209g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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