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294646-77-8 | 1-Butanol, 2-[[9-(1-methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-, (2R)-
CAS No: 294646-77-8 Catalog No: AG002YGA MDL No:
Product Description
Catalog Number:
AG002YGA
Chemical Name:
1-Butanol, 2-[[9-(1-methylethyl)-6-[[[4-(2-pyridinyl)phenyl]methyl]amino]-9H-purin-2-yl]amino]-, (2R)-
CAS Number:
294646-77-8
Molecular Formula:
C24H29N7O
Molecular Weight:
431.5334
IUPAC Name:
(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
InChI:
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
InChI Key:
HOCBJBNQIQQQGT-LJQANCHMSA-N
SMILES:
CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
431.243g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
431.544g/mol
Monoisotopic Mass:
431.243g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| CR8, a potent and selective, roscovitine-derived inhibitor of cyclin-dependent kinases. | Oncogene 20081002 |
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