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1645286-75-4 | 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-[4-[6-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-4-methyl-3-pyridinyl]phenyl]-3,7-dihydro-7-methyl-, rel-
CAS No: 1645286-75-4 Catalog No: AG001UXI MDL No:
Product Description
Catalog Number:
AG001UXI
Chemical Name:
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-[4-[6-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-4-methyl-3-pyridinyl]phenyl]-3,7-dihydro-7-methyl-, rel-
CAS Number:
1645286-75-4
Molecular Formula:
C25H28N6O
Molecular Weight:
428.5294
IUPAC Name:
2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
InChI:
InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
InChI Key:
WCPTUQOMNJBIET-CALCHBBNSA-N
SMILES:
C[C@@H]1N[C@H](C)CN(C1)c1ncc(c(c1)C)c1ccc(cc1)c1[nH]c(=O)c2c(n1)n(C)cc2
Properties
Complexity:
709
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
428.232g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.54g/mol
Monoisotopic Mass:
428.232g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Multiple forms of human glutathione S-transferase and their affinity for bilirubin. | European journal of biochemistry 19751201 |
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