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Molecule
6-Fluoro-7-(2-Fluoro-6-Hydroxyphenyl)-1-[4-Methyl-2-(1-Methylethyl)-3-Pyridinyl]-4-[(2S)-2-Methyl-4-(1-Oxo-2-Propen-1-Yl)-1-Piperazinyl]Pyrido[2,3-D]Pyrimidin-2(1H)-One
CAS: 2252403-56-6 · C30H30F2N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2252403-56-6
- Molecular Formula
- C30H30F2N6O3
- Molecular Mass
- 560.61 g/mol
Identifiers
CAS Registry Number
2252403-56-6
SMILES
C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChI Key
NXQKSXLFSAEQCZ-SFHVURJKSA-N
InChI
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
Names and Synonyms
- 6-Fluoro-7-(2-Fluoro-6-Hydroxyphenyl)-1-[4-Methyl-2-(1-Methylethyl)-3-Pyridinyl]-4-[(2S)-2-Methyl-4-(1-Oxo-2-Propen-1-Yl)-1-Piperazinyl]Pyrido[2,3-D]Pyrimidin-2(1H)-One Systematic Name
- Pyrido[2,3-d]pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]- Synonym
- 6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.61 g/mol | CAS Common Chemistry |
| 560.6050000000001 g/mol | RDKit | |
| 560.605 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=2C=C(F)C(=NC2N1C=3C(=NC=CC3C)C(C)C)C=4C(F)=CC=CC4O)N5CCN(C(=O)C=C)CC5C | CAS Common Chemistry |
| InChI | InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXQKSXLFSAEQCZ-SFHVURJKSA-N | CAS Common Chemistry |
| Name | 6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 104.45000000000002 Ų | RDKit |
| 104.45 Ų | RDKit | |
| 109.47 Ų | chempirical lib | |
| LogP | 4.4814200000000035 | RDKit |
| 4.4814 | RDKit | |
| Molar Refractivity | 152.35779999999977 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 560.2347452600001 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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| 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 = 560.61 g/mol. Edit any field — others recompute live.
