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BS-181 hydrochloride 2mg

CAT: 0628-A21988-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A21988-2Size:2 mg
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CAS Number
1397219-81-6

Chemical Information

N5-(6-aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride
CAS Number1397219-81-6
PubChem CID49867928
IUPAC Name5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;hydrochloride
Molecular FormulaC22H33ClN6
Molecular Weight417.0
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity425
SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCCCCCCN.Cl
InChI
InChI=1S/C22H32N6.ClH/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23;/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27);1H
InChIKey
NVIJWMOQODWNFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N5-(6-aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride
CAS: 1397219-81-6
CID: 49867928
Formula: C22H33ClN6
MW: 417.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass416.2455228
Monoisotopic Mass416.2455228
Topological Polar Surface Area80.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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