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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
Loading 3D structure...
Basic Information
CAS Registry Number:
497839-62-0
Molecular Formula:
C27H32N6
Molecular Mass:
440.60 g/mol
Names and Synonyms:
6-[4-[(4-Ethyl-1-Piperazinyl)Methyl]Phenyl]-N-[(1R)-1-Phenylethyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-
1H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
[6-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-((R)-1-phenylethyl)amine
AEE 788
NVP-AEE 788
Identifiers:
SMILES:
CCN1CCN(Cc2ccc(-c3cc4c(=N[C@H](C)c5ccccc5)nc[nH]c4[nH]3)cc2)CC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.60 g/mol | CAS Common Chemistry |
| 440.59500000000014 g/mol | RDKit | |
| 440.2688450240001 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 |
| LogP | 4.357400000000003 | RDKit |
| Molar Refractivity | 133.69139999999996 | RDKit |
