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Molecule
Ibrutinib
CAS: 936563-96-1 · C25H24N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 936563-96-1
- Molecular Formula
- C25H24N6O2
- Molecular Mass
- 440.51 g/mol
Identifiers
CAS Registry Number
936563-96-1
SMILES
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChI Key
XYFPWWZEPKGCCK-GOSISDBHSA-N
InChI
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
Names and Synonyms
- Ibrutinib Synonym
- 2-Propen-1-one, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]- Synonym
- 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one Synonym
- PCI 32765 Synonym
- PCI 32765-00 Synonym
- CRA 032765 Synonym
- Ibrutinib Synonym
- JNJ 02 Synonym
- Imbruvica Synonym
- (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one Synonym
- 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one Synonym
- 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.51 g/mol | CAS Common Chemistry |
| 440.5070000000002 g/mol | RDKit | |
| 440.507 g/mol | RDKit | |
| 441.515 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=C)N1CCCC(N2N=C(C=3C=CC(OC=4C=CC=CC4)=CC3)C=5C(=NC=NC52)N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYFPWWZEPKGCCK-GOSISDBHSA-N | CAS Common Chemistry |
| Name | Ibrutinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.16 Ų | RDKit |
| 104.41 Ų | chempirical lib | |
| LogP | 4.2173000000000025 | RDKit |
| 4.2173 | RDKit | |
| Molar Refractivity | 126.73540000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 440.19607400800004 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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20
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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 = 440.51 g/mol. Edit any field — others recompute live.
