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1022150-11-3 | 1-Piperidinecarboxylic acid, 3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl ester, (3R)-
CAS No: 1022150-11-3 Catalog No: AG0006XQ MDL No:
Product Description
Catalog Number:
AG0006XQ
Chemical Name:
1-Piperidinecarboxylic acid, 3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-, 1,1-dimethylethyl ester, (3R)-
CAS Number:
1022150-11-3
Molecular Formula:
C27H30N6O3
Molecular Weight:
486.5655
IUPAC Name:
tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
InChI:
InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1
InChI Key:
NTSAEGNFPKKRLX-LJQANCHMSA-N
SMILES:
O=C(N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1)OC(C)(C)C
Properties
Complexity:
734
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
486.238g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
486.576g/mol
Monoisotopic Mass:
486.238g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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