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Molecule
6-[4-[(4-Ethyl-1-Piperazinyl)Methyl]Phenyl]-N-[(1R)-1-Phenylethyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 497839-62-0 · C27H32N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 497839-62-0
- Molecular Formula
- C27H32N6
- Molecular Mass
- 440.60 g/mol
Identifiers
CAS Registry Number
497839-62-0
SMILES
CCN1CCN(Cc2ccc(-c3cc4c(=N[C@H](C)c5ccccc5)nc[nH]c4[nH]3)cc2)CC1
InChI Key
OONFNUWBHFSNBT-HXUWFJFHSA-N
InChI
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
Names and Synonyms
- 6-[4-[(4-Ethyl-1-Piperazinyl)Methyl]Phenyl]-N-[(1R)-1-Phenylethyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine Systematic Name
- 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]- Synonym
- 6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- [6-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-((R)-1-phenylethyl)amine Synonym
- AEE 788 Synonym
- NVP-AEE 788 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.60 g/mol | CAS Common Chemistry |
| 440.59500000000014 g/mol | RDKit | |
| 440.595 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(NC(C=2C=CC=CC2)C)=C3C=C(NC13)C4=CC=C(C=C4)CN5CCN(CC)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OONFNUWBHFSNBT-HXUWFJFHSA-N | CAS Common Chemistry |
| Name | 6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 63.309999999999995 Ų | RDKit |
| 63.31 Ų | RDKit | |
| LogP | 4.357400000000003 | RDKit |
| 4.3574 | RDKit | |
| 3.94 | chempirical lib | |
| Molar Refractivity | 133.69139999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 440.2688450240001 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 |
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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 = 440.60 g/mol. Edit any field — others recompute live.
