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cis-Dimethylacetildenafil

CAT: 0572-TRC-D282120-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D282120-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1417999-76-8
Synonyms
(3R,5S)-Dimethylacetildenafil
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C(CC)C=1C2=C(C(=O)N=C(N2)C3=C(OCC)C=CC(C(CN4C[C@@H](C)N[C@@H](C)C4)=O)=C3)N(C)N1
Molecular Formula
C25 H34 N6 O3
Molecular Weight
466.58
InChI
InChI=1S/C25H34N6O3/c1-6-8-19-22-23(30(5)29-19)25(33)28-24(27-22)18-11-17(9-10-21(18)34-7-2)20(32)14-31-12-15(3)26-16(4)13-31/h9-11,15-16,26H,6-8,12-14H2,1-5H3,(H,27,28,33)/t15-,16+
Additionnal Information
IUPAC name: 5-(5-(2-((3R,5S)-3,5-dimethylpiperazin-1-yl)acetyl)-2-ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dimethyl acetildenafil
CAS Number1417999-76-8
PubChem CID135564638
IUPAC Name5-[5-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]acetyl]-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC25H34N6O3
Molecular Weight466.6
XLogP2.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity766
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4C[C@H](N[C@H](C4)C)C)OCC)C
InChI
InChI=1S/C25H34N6O3/c1-6-8-19-22-23(30(5)29-19)25(33)28-24(27-22)18-11-17(9-10-21(18)34-7-2)20(32)14-31-12-15(3)26-16(4)13-31/h9-11,15-16,26H,6-8,12-14H2,1-5H3,(H,27,28,33)/t15-,16+
InChIKey
YMCRGTBWSIWENP-IYBDPMFKSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl acetildenafil
CAS: 1417999-76-8
CID: 135564638
Formula: C25H34N6O3
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass466.26923897
Monoisotopic Mass466.26923897
Topological Polar Surface Area101 Ų
Heavy Atom Count34
Formal Charge0
Complexity766
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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Alternative Products

CatalogName
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sc-5071834-trans,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid
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