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1001180-45-5 | 1-Piperazinecarboxylic acid, 4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-, 1,1-dimethylethyl ester
CAS No: 1001180-45-5 Catalog No: AG0000ZR MDL No:
Product Description
Catalog Number:
AG0000ZR
Chemical Name:
1-Piperazinecarboxylic acid, 4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-, 1,1-dimethylethyl ester
CAS Number:
1001180-45-5
Molecular Formula:
C17H26N4O3
Molecular Weight:
334.4133
IUPAC Name:
(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[(4-methoxycyclohexyl)amino]propan-1-one
InChI:
InChI=1S/C28H37ClFN5O3/c1-17-13-24(36)26-25(17)27(33-16-32-26)34-9-11-35(12-10-34)28(37)21(18-3-8-22(29)23(30)14-18)15-31-19-4-6-20(38-2)7-5-19/h3,8,14,16-17,19-21,24,31,36H,4-7,9-13,15H2,1-2H3/t17-,19?,20?,21+,24-/m1/s1
InChI Key:
XYOUBZSWKDRAAH-NGKGKBKGSA-N
SMILES:
C[C@@H]1C[C@H](c2c1c(ncn2)N1CCN(CC1)C(=O)OC(C)(C)C)O
Properties
Complexity:
782
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
545.257g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
546.084g/mol
Monoisotopic Mass:
545.257g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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