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Avanafil

CAT: 0926-FC18033-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FC18033-01Size:2 g
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CAS Number
330784-47-9
Synonyms
4-[ (3-Chloro-4-methoxybenzyl) amino]-2-[ (2S) -2- (hydroxymethyl) -1-pyrrolidinyl]-N- (2-pyrimidinylmethyl) -5-pyrimidinecarboxamide
MDL Number
MFCD11977961
Smiles
COC1=C (C=C (C=C1) CNC2=NC (=NC=C2C (=O) NCC3=NC=CC=N3) N4CCC[C@H]4CO) Cl
Molecular Formula
C23H26ClN7O3
Molecular Weight
483.95 g/mol
Controlled
No

Chemical Information

Avanafil

Avanafil is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a monocarboxylic acid amide, an organochlorine compound, a member of pyrimidines, a member of prolinols and an aromatic amide.

CAS Number330784-47-9
PubChem CID9869929
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
Molecular FormulaC23H26ClN7O3
Molecular Weight483.9
XLogP2.6
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity642
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl
InChI
InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
InChIKey
WEAJZXNPAWBCOA-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Avanafil
CAS: 330784-47-9
CID: 9869929
Formula: C23H26ClN7O3
MW: 483.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.9
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass483.1785654
Monoisotopic Mass483.1785654
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity642
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
002976Avanafil

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