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Molecule
Tert-Butyl 4-[6-(6-Bromo-8-Cyclopentyl-5-Methyl-7-Oxo-7,8-Dihydro-Pyrido[2,3-D]Pyrimidin-2-Ylamino)-Pyridin-3-Yl]-Piperazine-1-Carboxylate
CAS: 571188-82-4 · C27H34BrN7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 571188-82-4
- Molecular Formula
- C27H34BrN7O3
- Molecular Mass
- 584.52 g/mol
Identifiers
CAS Registry Number
571188-82-4
SMILES
Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
InChI Key
UTSOLZWQDXJQRH-UHFFFAOYSA-N
InChI
InChI=1S/C27H34BrN7O3/c1-17-20-16-30-25(32-23(20)35(24(36)22(17)28)18-7-5-6-8-18)31-21-10-9-19(15-29-21)33-11-13-34(14-12-33)26(37)38-27(2,3)4/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H,29,30,31,32)
Names and Synonyms
- Tert-Butyl 4-[6-(6-Bromo-8-Cyclopentyl-5-Methyl-7-Oxo-7,8-Dihydro-Pyrido[2,3-D]Pyrimidin-2-Ylamino)-Pyridin-3-Yl]-Piperazine-1-Carboxylate Synonym
- 1-Piperazinecarboxylic acid, 4-[6-[(6-bromo-8-cyclopentyl-7,8-dihydro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-, 1,1-dimethylethyl ester Synonym
- tert-Butyl 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.52 g/mol | CAS Common Chemistry |
| 584.5190000000001 g/mol | RDKit | |
| 584.519 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCN(C2=CN=C(C=C2)NC=3N=CC4=C(N3)N(C(=O)C(Br)=C4C)C5CCCC5)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H34BrN7O3/c1-17-20-16-30-25(32-23(20)35(24(36)22(17)28)18-7-5-6-8-18)31-21-10-9-19(15-29-21)33-11-13-34(14-12-33)26(37)38-27(2,3)4/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H,29,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=UTSOLZWQDXJQRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | tert-Butyl 4-[6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino)-pyridin-3-yl]-piperazine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.48 Ų | RDKit |
| 110.5 Ų | chempirical lib | |
| LogP | 5.173220000000004 | RDKit |
| 5.1732 | RDKit | |
| Molar Refractivity | 151.27969999999976 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 583.1906500480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 584.52 g/mol. Edit any field — others recompute live.
