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5-Chloro-N2-[2-Methoxy-4-[4-(4-Methyl-1-Piperazinyl)-1-Piperidinyl]Phenyl]-N4-[2-[(1-Methylethyl)Sulfonyl]Phenyl]-2,4-Pyrimidinediamine
CAS: 761439-42-3 | C30H40ClN7O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
761439-42-3
Molecular Formula:
C30H40ClN7O3S
Molecular Mass:
614.22 g/mol
Names and Synonyms:
5-Chloro-N2-[2-Methoxy-4-[4-(4-Methyl-1-Piperazinyl)-1-Piperidinyl]Phenyl]-N4-[2-[(1-Methylethyl)Sulfonyl]Phenyl]-2,4-Pyrimidinediamine
2,4-Pyrimidinediamine, 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-
5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine
NVP-TAE 684
TAE 684
NVT TAE-684
AE 684
Identifiers:
SMILES:
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1
InChI:
InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.22 g/mol | CAS Common Chemistry |
| 614.2160000000001 g/mol | RDKit | |
| 613.26018682 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3OC)N4CCC(N5CCN(C)CC5)CC4)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=QQWUGDVOUVUTOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.16 Ų | RDKit |
| LogP | 4.446000000000002 | RDKit |
| Molar Refractivity | 168.16619999999955 | RDKit |
