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Molecule
N-[2-[[4-(Diethylamino)Butyl]Amino]-6-(3,5-Dimethoxyphenyl)Pyrido[2,3-D]Pyrimidin-7-Yl]-N′-(1,1-Dimethylethyl)Urea
CAS: 219580-11-7 · C28H41N7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219580-11-7
- Molecular Formula
- C28H41N7O3
- Molecular Mass
- 523.68 g/mol
Identifiers
CAS Registry Number
219580-11-7
SMILES
CCN(CC)CCCCN=c1ncc2cc(-c3cc(OC)cc(OC)c3)c(N=C(O)NC(C)(C)C)nc2[nH]1
InChI Key
DXCUKNQANPLTEJ-UHFFFAOYSA-N
InChI
InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
Names and Synonyms
- N-[2-[[4-(Diethylamino)Butyl]Amino]-6-(3,5-Dimethoxyphenyl)Pyrido[2,3-D]Pyrimidin-7-Yl]-N′-(1,1-Dimethylethyl)Urea Systematic Name
- Urea, N-[2-[[4-(diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N′-(1,1-dimethylethyl)- Synonym
- N-[2-[[4-(Diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N′-(1,1-dimethylethyl)urea Synonym
- PD 173074 Synonym
- 1-tert-Butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.68 g/mol | CAS Common Chemistry |
| 523.6820000000004 g/mol | RDKit | |
| 523.682 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1N=C2N=C(N=CC2=CC1C3=CC(OC)=CC(OC)=C3)NCCCCN(CC)CC)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) | CAS Common Chemistry |
| InChI Key | InChIKey=DXCUKNQANPLTEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-86 °C | CAS Common Chemistry |
| Name | N-[2-[[4-(Diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N′-(1,1-dimethylethyl)urea | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.25 Ų | RDKit |
| 115.17 Ų | chempirical lib | |
| LogP | 4.5984000000000025 | RDKit |
| 4.5984 | RDKit | |
| Molar Refractivity | 152.49319999999986 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 523.327088172 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 = 523.68 g/mol. Edit any field — others recompute live.
