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Molecule
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
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Basic Information
- CAS Registry Number
- 761439-42-3
- Molecular Formula
- C30H40ClN7O3S
- Molecular Mass
- 614.22 g/mol
Identifiers
CAS Registry Number
761439-42-3
SMILES
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1
InChI Key
QQWUGDVOUVUTOY-UHFFFAOYSA-N
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)
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 Systematic Name
- 2,4-Pyrimidinediamine, 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]- Synonym
- 5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine Synonym
- NVP-TAE 684 Synonym
- TAE 684 Synonym
- NVT TAE-684 Synonym
- AE 684 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.22 g/mol | CAS Common Chemistry |
| 614.2160000000001 g/mol | RDKit | |
| 614.216 g/mol | RDKit | |
| 614.206 g/mol | chempirical lib | |
| 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 |
| 4.446 | RDKit | |
| Molar Refractivity | 168.16619999999955 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 613.26018682 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 614.22 g/mol. Edit any field — others recompute live.
