About N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (PubChem CID 67093869) has the molecular formula C22H23Cl2N5O3S
and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
Molecular Properties
| Compound Name | N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide |
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| PubChem CID | 67093869 |
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| Molecular Formula | C22H23Cl2N5O3S |
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| Molecular Weight | 508.43 g/mol |
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| Exact Mass | 507.09 |
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| IUPAC Name | N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide |
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| SMILES | COc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)cc1Cl |
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| InChI | InChI=1S/C22H23Cl2N5O3S/c1-13-9-16(10-18(23)20(13)32-2)28-22-25-12-19(24)21(29-22)27-15-5-3-14(4-6-15)11-26-33(30,31)17-7-8-17/h3-6,9-10,12,17,26H,7-8,11H2,1-2H3,(H2,25,27,28,29) |
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| InChIKey | XIGKHFSQZACMOU-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 105.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.43 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (CID 67093869) is N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is COc1c(C)cc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)cc1Cl.
What is the InChIKey of N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is XIGKHFSQZACMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-13-9-16(10-18(23)20(13)32-2)28-22-25-12-19(24)21(29-22)27-15-5-3-14(4-6-15)11-26-33(30,31)17-7-8-17/h3-6,9-10,12,17,26H,7-8,11H2,1-2H3,(H2,25,27,28,29).
What are the key properties of N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 508.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-chloro-2-(3-chloro-4-methoxy-5-methylanilino)pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 67093869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).