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Avanafil Impurity 56

CAT: 1596-AR-A07524-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A07524-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1830294-64-8
Molecular Formula
C23H24ClN7O4
Molecular Weight
497.94
API Name
Avanafil

Chemical Information

(4-((3-chloro-4-methoxybenzyl)amino)-5-((pyrimidin-2-ylmethyl)carbamoyl)pyrimidin-2-yl)-L-proline
CAS Number1830294-64-8
PubChem CID91827069
IUPAC Name(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
Molecular FormulaC23H24ClN7O4
Molecular Weight497.9
XLogP2.8
Topological Polar Surface Area142
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity713
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4C(=O)O)Cl
InChI
InChI=1S/C23H24ClN7O4/c1-35-18-6-5-14(10-16(18)24)11-27-20-15(21(32)28-13-19-25-7-3-8-26-19)12-29-23(30-20)31-9-2-4-17(31)22(33)34/h3,5-8,10,12,17H,2,4,9,11,13H2,1H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1
InChIKey
PCBMPGFPDFMDBC-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (4-((3-chloro-4-methoxybenzyl)amino)-5-((pyrimidin-2-ylmethyl)carbamoyl)pyrimidin-2-yl)-L-proline
CAS: 1830294-64-8
CID: 91827069
Formula: C23H24ClN7O4
MW: 497.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.9
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass497.1578300
Monoisotopic Mass497.1578300
Topological Polar Surface Area142 Ų
Heavy Atom Count35
Formal Charge0
Complexity713
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

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