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Molecule
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
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Basic Information
- CAS Registry Number
- 1561178-17-3
- Molecular Formula
- C28H40BrN7O4
- Molecular Mass
- 618.58 g/mol
Identifiers
CAS Registry Number
1561178-17-3
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 Key
IQCKJUKAQJINMK-HUBRGWSESA-N
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
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 Synonym
- 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]- Synonym
- 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 Synonym
- SGC 0946 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 618.58 g/mol | CAS Common Chemistry |
| 618.5770000000002 g/mol | RDKit | |
| 618.577 g/mol | RDKit | |
| 619.585 g/mol | chempirical lib | |
| 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 |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 154.28 Ų | RDKit |
| 160.06 Ų | chempirical lib | |
| LogP | 3.8193000000000024 | RDKit |
| 3.8193 | RDKit | |
| Molar Refractivity | 160.5854999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 617.23251486 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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40
20
0 ppm
| 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 = 618.58 g/mol. Edit any field — others recompute live.
