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Molecule
5-Chloro-N2-[4-[4-(Dimethylamino)-1-Piperidinyl]-2-Methoxyphenyl]-N4-[2-(Dimethylphosphinyl)Phenyl]-2,4-Pyrimidinediamine
CAS: 1197958-12-5 · C26H34ClN6O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1197958-12-5
- Molecular Formula
- C26H34ClN6O2P
- Molecular Mass
- 529.03 g/mol
Identifiers
CAS Registry Number
1197958-12-5
SMILES
COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2P(C)(C)=O)[nH]1
InChI Key
OVDSPTSBIQCAIN-UHFFFAOYSA-N
InChI
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
Names and Synonyms
- 5-Chloro-N2-[4-[4-(Dimethylamino)-1-Piperidinyl]-2-Methoxyphenyl]-N4-[2-(Dimethylphosphinyl)Phenyl]-2,4-Pyrimidinediamine Synonym
- 2,4-Pyrimidinediamine, 5-chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]- Synonym
- 5-Chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-2,4-pyrimidinediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.03 g/mol | CAS Common Chemistry |
| 529.0250000000001 g/mol | RDKit | |
| 529.025 g/mol | RDKit | |
| 529.022 g/mol | chempirical lib | |
| Canonical SMILES | O=P(C=1C=CC=CC1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3OC)N4CCC(N(C)C)CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=OVDSPTSBIQCAIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-2,4-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.85 Ų | RDKit |
| LogP | 4.826100000000004 | RDKit |
| 4.8261 | RDKit | |
| 4.56 | chempirical lib | |
| Molar Refractivity | 149.5498999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 528.2169386380001 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 = 529.03 g/mol. Edit any field — others recompute live.
