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NCT-501

CAT: 0607-B6044-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B6044-25Size:25 mg
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Description
Aldehyde Dehydrogenase 1A1 (ALDH1A1) inhibitor, Potent and Selective
CAS Number
1802088-50-1
Product Name Alternative
8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
Field of Research
Metabolism aldehyde dehydrogenase
Purity
0.9978
Form
A solid
Solubility
≥20.85 mg/mL in DMSO with gentle warming; insoluble in H2O; ≥11 mg/mL in EtOH
Smiles
CC(CCN1C(CN2CCN(C(C3CC3)=O)CC2)=NC(N(C4=O)C)=C1C(N4C)=O)C
Molecular Formula
C21H32N6O3
Molecular Weight
416.52
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CAS Number1802088-50-1
PubChem CID92044412
IUPAC Name8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Molecular FormulaC21H32N6O3
Molecular Weight416.5
XLogP0.8
Topological Polar Surface Area82
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4
InChI
InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3
InChIKey
FSXIBBYWVGWQJL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CAS: 1802088-50-1
CID: 92044412
Formula: C21H32N6O3
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass416.25358890
Monoisotopic Mass416.25358890
Topological Polar Surface Area82 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
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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