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Molecule
Abemaciclib
CAS: 1231929-97-7 · C27H32F2N8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1231929-97-7
- Molecular Formula
- C27H32F2N8
- Molecular Mass
- 506.61 g/mol
Identifiers
CAS Registry Number
1231929-97-7
SMILES
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChI Key
UZWDCWONPYILKI-UHFFFAOYSA-N
InChI
InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
Names and Synonyms
- Abemaciclib Common Name
- 2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]- Synonym
- N-[5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinamine Synonym
- N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine Synonym
- Abemaciclib Synonym
- LY 2835219 Synonym
- Verzenio Synonym
- LY 2835210 Synonym
- Verzenios Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.61 g/mol | CAS Common Chemistry |
| 506.6050000000003 g/mol | RDKit | |
| 506.605 g/mol | RDKit | |
| 507.613 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=NC(=NC1C=2C=C(F)C=3N=C(N(C3C2)C(C)C)C)NC4=NC=C(C=C4)CN5CCN(CC)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=UZWDCWONPYILKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Abemaciclib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 75.0 Ų | RDKit |
| 79.49 Ų | chempirical lib | |
| LogP | 4.936920000000004 | RDKit |
| 4.9369 | RDKit | |
| Molar Refractivity | 140.70769999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4074 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 506.2717994640001 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 |
|---|
200 ppm
180
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140
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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 = 506.61 g/mol. Edit any field — others recompute live.
