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886588-63-2 | 1H-Purine-2,6-dione,7-(2-butynyl)-8-[(3R)-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
CAS No: 886588-63-2 Catalog No: AG00ILZN MDL No:
Product Description
Catalog Number:
AG00ILZN
Chemical Name:
1H-Purine-2,6-dione,7-(2-butynyl)-8-[(3R)-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
CAS Number:
886588-63-2
Molecular Formula:
C33H30N8O4
Molecular Weight:
602.6425
IUPAC Name:
7-but-2-ynyl-8-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
InChI:
InChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1
InChI Key:
OXVXJPINFRNEPM-OAQYLSRUSA-N
SMILES:
CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)cccc2)N1CCC[C@H](C1)N1C(=O)c2c(C1=O)cccc2
EC Number:
937-756-4
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
602.239g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.655g/mol
Monoisotopic Mass:
602.239g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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