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1245648-55-8 | 7H-Pyrrolo[2,3-d]pyriMidin-2-aMine, 7-[(4-Methylphenyl)sulfonyl]-4-(4-Methyl-2-thienyl)-N-[4-(4-MorpholinylMethyl)phenyl]-
CAS No: 1245648-55-8 Catalog No: AG000MCE MDL No:
Product Description
Catalog Number:
AG000MCE
Chemical Name:
7H-Pyrrolo[2,3-d]pyriMidin-2-aMine, 7-[(4-Methylphenyl)sulfonyl]-4-(4-Methyl-2-thienyl)-N-[4-(4-MorpholinylMethyl)phenyl]-
CAS Number:
1245648-55-8
Molecular Formula:
C29H29N5O3S2
Molecular Weight:
559.7023
IUPAC Name:
7-(4-methylphenyl)sulfonyl-4-(4-methylthiophen-2-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
InChI:
InChI=1S/C29H29N5O3S2/c1-20-3-9-24(10-4-20)39(35,36)34-12-11-25-27(26-17-21(2)19-38-26)31-29(32-28(25)34)30-23-7-5-22(6-8-23)18-33-13-15-37-16-14-33/h3-12,17,19H,13-16,18H2,1-2H3,(H,30,31,32)
InChI Key:
IAHFVELQOKZUPO-UHFFFAOYSA-N
SMILES:
Cc1csc(c1)c1nc(Nc2ccc(cc2)CN2CCOCC2)nc2c1ccn2S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
897
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
559.171g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
559.703g/mol
Monoisotopic Mass:
559.171g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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