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927568-75-0 | 2-{4-[11-methyl-5-(pyridin-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5-tetraen-3-yl]piperazin-1-yl}-2-phenylacetamide
CAS No: 927568-75-0 Catalog No: AG01FI9W MDL No:
Product Description
Catalog Number:
AG01FI9W
Chemical Name:
2-{4-[11-methyl-5-(pyridin-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5-tetraen-3-yl]piperazin-1-yl}-2-phenylacetamide
CAS Number:
927568-75-0
Molecular Formula:
C28H30N6OS
Molecular Weight:
498.6424
IUPAC Name:
2-[4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
InChI:
InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
InChI Key:
QAWHHEOBNCCSJP-UHFFFAOYSA-N
SMILES:
CC1CCc2c(C1)sc1c2c(nc(n1)c1cccnc1)N1CCN(CC1)C(c1ccccc1)C(=O)N
Properties
Complexity:
756
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
498.22g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
498.649g/mol
Monoisotopic Mass:
498.22g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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