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CM-675

CAT: 0127-BUP14286-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14286-02Size:5 mg
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CAS Number
1872466-47-1
Purity
=98%
Smiles
CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(Cc2ccc(cc2)C(=O)Nc2ccccc2N)ccc1OCC

Chemical Information

N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]methyl]benzamide
CAS Number1872466-47-1
PubChem CID136955224
IUPAC NameN-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]benzamide
Molecular FormulaC31H32N6O3
Molecular Weight536.6
XLogP4.6
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity906
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)OCC)C
InChI
InChI=1S/C31H32N6O3/c1-4-8-25-27-28(37(3)36-25)31(39)35-29(34-27)22-18-20(13-16-26(22)40-5-2)17-19-11-14-21(15-12-19)30(38)33-24-10-7-6-9-23(24)32/h6-7,9-16,18H,4-5,8,17,32H2,1-3H3,(H,33,38)(H,34,35,39)
InChIKey
IUKGCTNFPZAWGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]methyl]benzamide
CAS: 1872466-47-1
CID: 136955224
Formula: C31H32N6O3
MW: 536.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass536.25358890
Monoisotopic Mass536.25358890
Topological Polar Surface Area124 Ų
Heavy Atom Count40
Formal Charge0
Complexity906
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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