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AZ3146

CAT: 0127-OR1025703-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1025703-02Size:25 mg
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CAS Number
1124329-14-1
Synonyms
9-cyclopentyl-2-[2-methoxy-4- (1-methylpiperidin-4-yl) oxyanilino]-7-methylpurin-8-one
MDL Number
MFCD18384959
Purity
98%
Smiles
CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC

Chemical Information

9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one
CAS Number1124329-14-1
PubChem CID56973724
IUPAC Name9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
Molecular FormulaC24H32N6O3
Molecular Weight452.5
XLogP3.2
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity669
SMILES
CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC
InChI
InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKey
YUKWVHPTFRQHMF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one
CAS: 1124329-14-1
CID: 56973724
Formula: C24H32N6O3
MW: 452.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass452.25358890
Monoisotopic Mass452.25358890
Topological Polar Surface Area83.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity669
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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