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Molecule
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: 1338466-77-5 · C28H41N7O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1338466-77-5
- Molecular Formula
- C28H41N7O4
- Molecular Mass
- 539.68 g/mol
Identifiers
CAS Registry Number
1338466-77-5
SMILES
CC(C)N(CCCN=C(O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI Key
WXRGFPHDRFQODR-ICLZECGLSA-N
InChI
InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Names and Synonyms
- 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, 7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]- Synonym
- 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
- EPZ 004777 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.68 g/mol | CAS Common Chemistry |
| 539.6810000000004 g/mol | RDKit | |
| 539.681 g/mol | RDKit | |
| 540.689 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(C)(C)C)NCCCN(CC2OC(N3C=CC=4C(=NC=NC43)N)C(O)C2O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXRGFPHDRFQODR-ICLZECGLSA-N | CAS Common Chemistry |
| Name | 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 | 39 | 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 | 3.0568000000000013 | RDKit |
| 3.0568 | RDKit | |
| Molar Refractivity | 152.8854999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 539.322002792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 539.68 g/mol. Edit any field — others recompute live.
