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Molecule
Avanafil
CAS: 330784-47-9 · C23H26ClN7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330784-47-9
- Molecular Formula
- C23H26ClN7O3
- Molecular Mass
- 483.96 g/mol
Identifiers
CAS Registry Number
330784-47-9
SMILES
COc1ccc(CN=c2[nH]c(N3CCC[C@H]3CO)ncc2C(O)=NCc2ncccn2)cc1Cl
InChI Key
WEAJZXNPAWBCOA-INIZCTEOSA-N
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
Names and Synonyms
- Avanafil Common Name
- 4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide Synonym
- 5-Pyrimidinecarboxamide, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)- Synonym
- (S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[N-(2-pyrimidinylmethyl)carbamoyl]pyrimidine Synonym
- TA 1790 Synonym
- Avanafil Synonym
- (S)-4-[(3-Chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide Synonym
- Spedra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.96 g/mol | CAS Common Chemistry |
| 483.96000000000015 g/mol | RDKit | |
| 483.957 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC1=NC=CC=N1)C2=CN=C(N=C2NCC3=CC=C(OC)C(Cl)=C3)N4CCCC4CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WEAJZXNPAWBCOA-INIZCTEOSA-N | CAS Common Chemistry |
| Name | Avanafil | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.11 Ų | RDKit |
| 126.5 Ų | chempirical lib | |
| LogP | 2.4284999999999997 | RDKit |
| 2.4285 | RDKit | |
| Molar Refractivity | 128.2143 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 483.17856537200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 483.96 g/mol. Edit any field — others recompute live.
