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Aminopurvalanol A

CAT: 0127-BUP15333-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15333-01Size:5 mg
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CAS Number
220792-57-4
Purity
=98%
Smiles
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1

Chemical Information

aminopurvalanol A

Aminopurvalanol is a purvalanol and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor.

CAS Number220792-57-4
PubChem CID6604931
IUPAC Name(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
Molecular FormulaC19H26ClN7O
Molecular Weight403.9
XLogP3.6
Topological Polar Surface Area114
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity497
SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC(=C3)N)Cl
InChI
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKey
RAMROQQYRRQPDL-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of aminopurvalanol A
CAS: 220792-57-4
CID: 6604931
Formula: C19H26ClN7O
MW: 403.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.9
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass403.1887362
Monoisotopic Mass403.1887362
Topological Polar Surface Area114 Ų
Heavy Atom Count28
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C16002-25mgAminopurvalanol A
169930-01Aminopurvalanol A (NG97, (2R) -2-[[6-[ (3-Amino-5-chlorophenyl) amino]-9- (1-methylethyl) -9H-purin-2-yl]amino]-3-methyl-1-butanol) discontinued

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