About N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497248) has the molecular formula C29H38ClN7O3S
and a molecular weight of 600.19 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
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| PubChem CID | 142497248 |
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| Molecular Formula | C29H38ClN7O3S |
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| Molecular Weight | 600.19 g/mol |
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| Exact Mass | 599.24 |
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| IUPAC Name | N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
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| SMILES | COc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 |
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| InChI | InChI=1S/C29H38ClN7O3S/c1-36-14-12-22(13-15-36)37-16-10-20(11-17-37)21-8-9-26(27(18-21)40-2)33-29-31-19-23(30)28(34-29)32-24-6-4-5-7-25(24)35-41(3,38)39/h4-9,18-20,22,35H,10-17H2,1-3H3,(H2,31,32,33,34) |
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| InChIKey | IYRAVFSBUZWXNC-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 111.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.19 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497248) is N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is IYRAVFSBUZWXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O3S/c1-36-14-12-22(13-15-36)37-16-10-20(11-17-37)21-8-9-26(27(18-21)40-2)33-29-31-19-23(30)28(34-29)32-24-6-4-5-7-25(24)35-41(3,38)39/h4-9,18-20,22,35H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 600.19 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).