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CNX-1351 1mg

CAT: 0628-A13879-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13879-1Size:1 mg
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CAS Number
1276105-89-5

Chemical Information

1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
CAS Number1276105-89-5
PubChem CID58441401
IUPAC Name1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
Molecular FormulaC30H35N7O3S
Molecular Weight573.7
XLogP2.9
Topological Polar Surface Area136
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity950
SMILES
CC(=CC(=O)CCC(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6)C
InChI
InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)
InChIKey
DLNUPKDFXMWRFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
CAS: 1276105-89-5
CID: 58441401
Formula: C30H35N7O3S
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass573.25220918
Monoisotopic Mass573.25220918
Topological Polar Surface Area136 Ų
Heavy Atom Count41
Formal Charge0
Complexity950
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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