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Molecule
6-Ethyl-3-[[3-Methoxy-4-[4-(4-Methyl-1-Piperazinyl)-1-Piperidinyl]Phenyl]Amino]-5-[(Tetrahydro-2H-Pyran-4-Yl)Amino]-2-Pyrazinecarboxamide
CAS: 1254053-43-4 · C29H44N8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1254053-43-4
- Molecular Formula
- C29H44N8O3
- Molecular Mass
- 552.72 g/mol
Identifiers
CAS Registry Number
1254053-43-4
SMILES
CCc1nc(C(N)=O)c(=Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)[nH]c1NC1CCOCC1
InChI Key
GYQYAJJFPNQOOW-UHFFFAOYSA-N
InChI
InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
Names and Synonyms
- 6-Ethyl-3-[[3-Methoxy-4-[4-(4-Methyl-1-Piperazinyl)-1-Piperidinyl]Phenyl]Amino]-5-[(Tetrahydro-2H-Pyran-4-Yl)Amino]-2-Pyrazinecarboxamide Systematic Name
- 2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]- Synonym
- 6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide Synonym
- ASP 2215 Synonym
- Gilteritinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.72 g/mol | CAS Common Chemistry |
| 552.7240000000003 g/mol | RDKit | |
| 552.724 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1N=C(C(=NC1NC2=CC=C(C(OC)=C2)N3CCC(N4CCN(C)CC4)CC3)NC5CCOCC5)CC | CAS Common Chemistry |
| InChI | InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) | CAS Common Chemistry |
| InChI Key | InChIKey=GYQYAJJFPNQOOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.33999999999999 Ų | RDKit |
| 124.34 Ų | RDKit | |
| 119.33 Ų | chempirical lib | |
| LogP | 2.1191000000000013 | RDKit |
| 2.1191 | RDKit | |
| Molar Refractivity | 156.46929999999972 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6207 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 552.353637268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 552.72 g/mol. Edit any field — others recompute live.
