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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
Loading 3D structure...
Basic Information
CAS Registry Number:
1197958-12-5
Molecular Formula:
C26H34ClN6O2P
Molecular Mass:
529.03 g/mol
Names and Synonyms:
5-Chloro-N2-[4-[4-(Dimethylamino)-1-Piperidinyl]-2-Methoxyphenyl]-N4-[2-(Dimethylphosphinyl)Phenyl]-2,4-Pyrimidinediamine
2,4-Pyrimidinediamine, 5-chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-
5-Chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-2,4-pyrimidinediamine
Identifiers:
SMILES:
COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2P(C)(C)=O)[nH]1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.03 g/mol | CAS Common Chemistry |
| 529.0250000000001 g/mol | RDKit | |
| 528.2169386380001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 149.5498999999998 | RDKit |
