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MLT 748

CAT: 0926-BM168513-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BM168513-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1832578-30-9
Synonyms
N-[2-chloro-7-[ (1R,2R) -1,2-Dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6- (2H-1,2,3-triazol-2-yl) -3-pyridinyl]urea
Smiles
C[C@H] ([C@@H] (C1=C (C=NC2=CC (=NN21) Cl) NC (=O) NC3=CC (=C (N=C3) N4N=CC=N4) Cl) OC) OC
Molecular Formula
C19H19Cl2N9O3
Molecular Weight
492.32 g/mol
Controlled
No

Chemical Information

1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CAS Number1832578-30-9
PubChem CID129072285
IUPAC Name1-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
Molecular FormulaC19H19Cl2N9O3
Molecular Weight492.3
XLogP1.7
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity662
SMILES
C[C@H]([C@@H](C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)OC)OC
InChI
InChI=1S/C19H19Cl2N9O3/c1-10(32-2)17(33-3)16-13(9-22-15-7-14(21)28-29(15)16)27-19(31)26-11-6-12(20)18(23-8-11)30-24-4-5-25-30/h4-10,17H,1-3H3,(H2,26,27,31)/t10-,17+/m1/s1
InChIKey
XKQLNDPUQSZBJW-QGHHPUGFSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CAS: 1832578-30-9
CID: 129072285
Formula: C19H19Cl2N9O3
MW: 492.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.3
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass491.0987909
Monoisotopic Mass491.0987909
Topological Polar Surface Area133 Ų
Heavy Atom Count33
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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