Avanafil Impurity S

CAT: 1299-RM-A164119-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A164119-02Size:25 mg

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CAS Number

330785-05-2

Synonyms

(S) -4- ((3-chloro-4-hydroxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) -N- (pyrimidin-2-ylmethyl) pyrimidine-5-carboxamide

Molecular Formula

C22H24ClN7O3

Molecular Weight

469.92

Target Alternative Name

Avanafil

Product Name Synonym

(S) -4- ((3-chloro-4-hydroxybenzyl) amino) -2- (2- (hydroxymethyl) pyrrolidin-1-yl) -N- (pyrimidin-2-ylmethyl) pyrimidine-5-carboxamide

Chemical Information

Avanafil Impurity S

CAS Number	330785-05-2
PubChem CID	20607190
IUPAC Name	4-[(3-chloro-4-hydroxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
Molecular Formula	C22H24ClN7O3
Molecular Weight	469.9
XLogP	2.3
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	33
Formal Charge	0
Complexity	627

SMILES

C1C[C@H](N(C1)C2=NC=C(C(=N2)NCC3=CC(=C(C=C3)O)Cl)C(=O)NCC4=NC=CC=N4)CO

InChI

InChI=1S/C22H24ClN7O3/c23-17-9-14(4-5-18(17)32)10-26-20-16(21(33)27-12-19-24-6-2-7-25-19)11-28-22(29-20)30-8-1-3-15(30)13-31/h2,4-7,9,11,15,31-32H,1,3,8,10,12-13H2,(H,27,33)(H,26,28,29)/t15-/m0/s1

InChIKey

MRXTVLLRGYRJQI-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 330785-05-2

CID: 20607190

Formula: C22H24ClN7O3

MW: 469.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	469.9
XLogP3	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	469.1629153
Monoisotopic Mass	469.1629153
Topological Polar Surface Area	136 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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RM-A164197-01	Avanafil Impurity 71
RM-A164199-01	Avanafil Impurity 73
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AR-A02953-01	Avanafil Deschloro Impurity
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AR-A02962-01	Avanafil Dichloro Impurity
AR-A07530-01	Avanafil Impurity 62
AR-A07552-01	Avanafil Impurity 37
AR-A07528-01	Avanafil Impurity 61
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Avanafil Impurity S

Chemical Information

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