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5-Bromo-7-[5-Deoxy-5-[[3-[[[[4-(1,1-Dimethylethyl)Phenyl]Amino]Carbonyl]Amino]Propyl](1-Methylethyl)Amino]-Β-D-Ribofuranosyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 1561178-17-3 | C28H40BrN7O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1561178-17-3
Molecular Formula:
C28H40BrN7O4
Molecular Mass:
618.58 g/mol
Names and Synonyms:
5-Bromo-7-[5-Deoxy-5-[[3-[[[[4-(1,1-Dimethylethyl)Phenyl]Amino]Carbonyl]Amino]Propyl](1-Methylethyl)Amino]-Β-D-Ribofuranosyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-
5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SGC 0946
Identifiers:
SMILES:
CC(C)N(CCCN=C(O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/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 | 618.58 g/mol | CAS Common Chemistry |
| 618.5770000000002 g/mol | RDKit | |
| 617.23251486 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(C)(C)C)NCCCN(CC2OC(N3C=C(Br)C=4C(=NC=NC43)N)C(O)C2O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQCKJUKAQJINMK-HUBRGWSESA-N | CAS Common Chemistry |
| Name | 5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 154.28 Ų | RDKit |
| LogP | 3.8193000000000024 | RDKit |
| Molar Refractivity | 160.5854999999998 | RDKit |
