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1268836-55-0 | Benzonitrile, 2-[[6-[(3R)-3-[[3-[(2-cyanophenyl)methyl]-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]amino]-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-
CAS No: 1268836-55-0 Catalog No: AG000TF5 MDL No:
Product Description
Catalog Number:
AG000TF5
Chemical Name:
Benzonitrile, 2-[[6-[(3R)-3-[[3-[(2-cyanophenyl)methyl]-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]amino]-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-
CAS Number:
1268836-55-0
Molecular Formula:
C31H30N8O4
Molecular Weight:
578.6211
IUPAC Name:
2-[[6-[[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]amino]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
InChI:
InChI=1S/C31H30N8O4/c1-35-28(40)14-26(38(30(35)42)18-23-10-5-3-8-21(23)16-32)34-25-12-7-13-37(20-25)27-15-29(41)36(2)31(43)39(27)19-24-11-6-4-9-22(24)17-33/h3-6,8-11,14-15,25,34H,7,12-13,18-20H2,1-2H3/t25-/m1/s1
InChI Key:
JHBZCPZIKAFEEU-RUZDIDTESA-N
SMILES:
N#Cc1ccccc1Cn1c(N[C@@H]2CCCN(C2)c2cc(=O)n(c(=O)n2Cc2ccccc2C#N)C)cc(=O)n(c1=O)C
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
578.239g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
578.633g/mol
Monoisotopic Mass:
578.239g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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