4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
C31H40F3N11O2S — CID 155765500
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-n3cc(-c4nc(N[C@H]5CCN(S(=O)(=O)c6cn(C)cn6)C[C@H]5C)ncc4C(F)(F)F)cn3)c(C)n2)CC1
InChIInChI=1S/C31H40F3N11O2S/c1-5-42-10-12-43(13-11-42)18-24-6-7-27(22(3)38-24)45-17-23(14-37-45)29-25(31(32,33)34)15-35-30(40-29)39-26-8-9-44(16-21(26)2)48(46,47)28-19-41(4)20-36-28/h6-7,14-15,17,19-21,26H,5,8-13,16,18H2,1-4H3,(H,35,39,40)/t21-,26+/m1/s1
InChIKeyFEEALAYLZQUFPY-RLWLMLJZSA-N
MW687.80 g/mol
LogP3.43
Rot. Bonds9
About 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155765500) has the molecular formula C31H40F3N11O2S and a molecular weight of 687.80 g/mol. Its IUPAC name is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 155765500 |
| Molecular Formula | C31H40F3N11O2S |
| Molecular Weight | 687.80 g/mol |
| Exact Mass | 687.30 |
| IUPAC Name | 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
| SMILES | CCN1CCN(Cc2ccc(-n3cc(-c4nc(N[C@H]5CCN(S(=O)(=O)c6cn(C)cn6)C[C@H]5C)ncc4C(F)(F)F)cn3)c(C)n2)CC1 |
| InChI | InChI=1S/C31H40F3N11O2S/c1-5-42-10-12-43(13-11-42)18-24-6-7-27(22(3)38-24)45-17-23(14-37-45)29-25(31(32,33)34)15-35-30(40-29)39-26-8-9-44(16-21(26)2)48(46,47)28-19-41(4)20-36-28/h6-7,14-15,17,19-21,26H,5,8-13,16,18H2,1-4H3,(H,35,39,40)/t21-,26+/m1/s1 |
| InChIKey | FEEALAYLZQUFPY-RLWLMLJZSA-N |
| XLogP | 3.43 |
| TPSA | 130.20 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 687.80 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155765500) is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(-n3cc(-c4nc(N[C@H]5CCN(S(=O)(=O)c6cn(C)cn6)C[C@H]5C)ncc4C(F)(F)F)cn3)c(C)n2)CC1.
What is the InChIKey of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FEEALAYLZQUFPY-RLWLMLJZSA-N. The full InChI is InChI=1S/C31H40F3N11O2S/c1-5-42-10-12-43(13-11-42)18-24-6-7-27(22(3)38-24)45-17-23(14-37-45)29-25(31(32,33)34)15-35-30(40-29)39-26-8-9-44(16-21(26)2)48(46,47)28-19-41(4)20-36-28/h6-7,14-15,17,19-21,26H,5,8-13,16,18H2,1-4H3,(H,35,39,40)/t21-,26+/m1/s1.
What are the key properties of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 687.80 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155765500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155765500 — identifiers, structure, computed properties (public domain)
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