About N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 138454747) has the molecular formula C22H27ClN8O3S
and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
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| PubChem CID | 138454747 |
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| Molecular Formula | C22H27ClN8O3S |
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| Molecular Weight | 519.03 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
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| SMILES | COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 |
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| InChI | InChI=1S/C22H27ClN8O3S/c1-30-10-12-31(13-11-30)19-9-8-18(21(27-19)34-2)26-22-24-14-15(23)20(28-22)25-16-6-4-5-7-17(16)29-35(3,32)33/h4-9,14,29H,10-13H2,1-3H3,(H2,24,25,26,28) |
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| InChIKey | KVGQFDSHCXICPE-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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| TPSA | 124.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.03 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 138454747) is N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is KVGQFDSHCXICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O3S/c1-30-10-12-31(13-11-30)19-9-8-18(21(27-19)34-2)26-22-24-14-15(23)20(28-22)25-16-6-4-5-7-17(16)29-35(3,32)33/h4-9,14,29H,10-13H2,1-3H3,(H2,24,25,26,28).
What are the key properties of N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 519.03 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 138454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).