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Molecule
Tandutinib
CAS: 387867-13-2 · C31H42N6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 387867-13-2
- Molecular Formula
- C31H42N6O4
- Molecular Mass
- 562.72 g/mol
Identifiers
CAS Registry Number
387867-13-2
SMILES
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChI Key
UXXQOJXBIDBUAC-UHFFFAOYSA-N
InChI
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
Names and Synonyms
- Tandutinib Synonym
- 1-Piperazinecarboxamide, 4-[6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-[4-(1-methylethoxy)phenyl]- Synonym
- 4-[6-Methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-[4-(1-methylethoxy)phenyl]-1-piperazinecarboxamide Synonym
- [4-[6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl]piperazinyl]-N-[4-(methylethoxy)phenyl]carboxamide Synonym
- CT 53518 Synonym
- MLN 518 Synonym
- Tandutinib Synonym
- MLN 0518 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.72 g/mol | CAS Common Chemistry |
| 562.7150000000001 g/mol | RDKit | |
| 562.715 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC(C)C)C=C1)N2CCN(C=3N=CN=C4C=C(OCCCN5CCCCC5)C(OC)=CC43)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) | CAS Common Chemistry |
| InChI Key | InChIKey=UXXQOJXBIDBUAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tandutinib | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.29 Ų | RDKit |
| 90.54 Ų | chempirical lib | |
| LogP | 5.034500000000005 | RDKit |
| 5.0345 | RDKit | |
| 4.76 | chempirical lib | |
| Molar Refractivity | 161.50369999999964 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5161 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 562.3267538240001 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
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40
20
0 ppm
| 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 = 562.72 g/mol. Edit any field — others recompute live.
