| CAS Number | 944241-52-5 |
| Catalog Number | AG01CBBI(AGN-PC-0WAI76) |
| Chemical Name | Fondenafil |
| IUPAC Name | 5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
| InChI | InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31) |
| InChI Key | BNQTXDVBJLRWNB-UHFFFAOYSA-N |
| MDL Number | MFCD11977917 |
| Molecular Formula | C24H32N6O3 |
| Molecular Weight | 452.5493 |
| SMILES | O=C1C(N(C)N=C2CCC)=C2N=C(C3=CC(C(N4CCN(CC)CC4)=O)=CC=C3OCC)N1 |
| UNII | 71OOU63R8M |
| Synonyms | Carbodenafil,
Fondenafil,
944241-52-5,
UNII-71OOU63R8M,
71OOU63R8M,
DTXSID00747822,
ZINC65742685,
AKOS027326875,
API0010374,
SC-48450,
FT-0668800,
5-[2-Ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one,
5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one,
5-[2-Ethoxy-5-[(4-ethyl-1-piperazinyl)carbonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one,
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| Complexity | 738 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 452.254g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 452.559g/mol |
| Monoisotopic Mass | 452.254g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 92.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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