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Molecule
Crenolanib
CAS: 670220-88-9 · C26H29N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 670220-88-9
- Molecular Formula
- C26H29N5O2
- Molecular Mass
- 443.55 g/mol
Identifiers
CAS Registry Number
670220-88-9
SMILES
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChI Key
DYNHJHQFHQTFTP-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
Names and Synonyms
- Crenolanib Synonym
- 4-Piperidinamine, 1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]- Synonym
- 1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]-4-piperidinamine Synonym
- [1-[2-[5-(3-Methyloxetan-3-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]amine Synonym
- ARO 002 Synonym
- Crenolanib Synonym
- CP 868596 Synonym
- 1-[2-[5-[(3-Methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.55 g/mol | CAS Common Chemistry |
| 443.5510000000004 g/mol | RDKit | |
| 443.551 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crenolanib | CAS Common Chemistry |
| Canonical SMILES | N1=CN(C=2N=C3C(C=CC=C3N4CCC(N)CC4)=CC2)C=5C=CC(OCC6(C)COC6)=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYNHJHQFHQTFTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Crenolanib | 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 | 78.43 Ų | RDKit |
| 75.22 Ų | chempirical lib | |
| LogP | 3.916500000000001 | RDKit |
| 3.9165 | RDKit | |
| Molar Refractivity | 130.2144 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 443.23212516800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 443.55 g/mol. Edit any field — others recompute live.
