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Molecule
5-Ethyl-3,5-Dihydro-2-[5-[[4-(2-Hydroxyethyl)-1-Piperazinyl]Sulfonyl]-2-Propoxyphenyl]-7-Propyl-4H-Pyrrolo[3,2-D]Pyrimidin-4-One Hydrochloride (1:2)
CAS: 862189-96-6 · C26H39Cl2N5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 862189-96-6
- Molecular Formula
- C26H39Cl2N5O5S
- Molecular Mass
- 604.60 g/mol
Identifiers
CAS Registry Number
862189-96-6
SMILES
CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(n1)c(CCC)cn2CC.Cl.Cl
InChI Key
CKPHITUXXABKDL-UHFFFAOYSA-N
InChI
InChI=1S/C26H37N5O5S.2ClH/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32;;/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33);2*1H
Names and Synonyms
- 5-Ethyl-3,5-Dihydro-2-[5-[[4-(2-Hydroxyethyl)-1-Piperazinyl]Sulfonyl]-2-Propoxyphenyl]-7-Propyl-4H-Pyrrolo[3,2-D]Pyrimidin-4-One Hydrochloride (1:2) Systematic Name
- 4H-Pyrrolo[3,2-d]pyrimidin-4-one, 5-ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-, hydrochloride (1:2) Synonym
- 1-Piperazineethanol, 4-[[3-(5-ethyl-4,5-dihydro-4-oxo-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl]-, dihydrochloride Synonym
- 5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-d]pyrimidin-4-one hydrochloride (1:2) Synonym
- SK 3530 Synonym
- 5-Ethyl-2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl]-2-propoxyphenyl]-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.60 g/mol | CAS Common Chemistry |
| 604.6010000000002 g/mol | RDKit | |
| 604.601 g/mol | RDKit | |
| 604.588 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(NC=2C(=CN(C12)CC)CCC)C=3C=C(C=CC3OCCC)S(=O)(=O)N4CCN(CCO)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H37N5O5S.2ClH/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32;;/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=CKPHITUXXABKDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-d]pyrimidin-4-one hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 121.02000000000001 Ų | RDKit |
| 121.02 Ų | RDKit | |
| LogP | 3.7073000000000036 | RDKit |
| 3.7073 | RDKit | |
| Molar Refractivity | 156.8643999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 603.2048957080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 604.60 g/mol. Edit any field — others recompute live.
