Back to Search
Crenolanib
CAS: 670220-88-9 | C26H29N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
670220-88-9
Molecular Formula:
C26H29N5O2
Molecular Mass:
443.55 g/mol
Names and Synonyms:
Crenolanib
4-Piperidinamine, 1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]-
1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1H-benzimidazol-1-yl]-8-quinolinyl]-4-piperidinamine
[1-[2-[5-(3-Methyloxetan-3-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]amine
ARO 002
Crenolanib
CP 868596
1-[2-[5-[(3-Methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
Identifiers:
SMILES:
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.55 g/mol | CAS Common Chemistry |
| 443.5510000000004 g/mol | RDKit | |
| 443.23212516800004 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 78.43 Ų | RDKit |
| LogP | 3.916500000000001 | RDKit |
| Molar Refractivity | 130.2144 | RDKit |
