About 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155489928) has the molecular formula C29H37ClN6O3S2
and a molecular weight of 617.24 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine |
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| PubChem CID | 155489928 |
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| Molecular Formula | C29H37ClN6O3S2 |
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| Molecular Weight | 617.24 g/mol |
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| Exact Mass | 616.21 |
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| IUPAC Name | 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine |
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| SMILES | COc1cc(N2CCC(N3CCSCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |
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| InChI | InChI=1S/C29H37ClN6O3S2/c1-20(2)41(37,38)27-7-5-4-6-25(27)32-28-23(30)19-31-29(34-28)33-24-9-8-22(18-26(24)39-3)35-12-10-21(11-13-35)36-14-16-40-17-15-36/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34) |
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| InChIKey | DFHIGGXNMPDAAM-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 99.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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 | 617.24 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155489928) is 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCSCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DFHIGGXNMPDAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O3S2/c1-20(2)41(37,38)27-7-5-4-6-25(27)32-28-23(30)19-31-29(34-28)33-24-9-8-22(18-26(24)39-3)35-12-10-21(11-13-35)36-14-16-40-17-15-36/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 617.24 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(4-thiomorpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155489928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).