About [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 68894280) has the molecular formula C29H36ClN7O4S
and a molecular weight of 614.17 g/mol. Its IUPAC name is [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 68894280 |
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| Molecular Formula | C29H36ClN7O4S |
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| Molecular Weight | 614.17 g/mol |
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| Exact Mass | 613.22 |
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| IUPAC Name | [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(C)(=O)=O)n1 |
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| InChI | InChI=1S/C29H36ClN7O4S/c1-41-23-18-19(28(38)37-16-12-20(13-17-37)36-14-6-3-7-15-36)10-11-21(23)33-29-34-26(31)25(30)27(35-29)32-22-8-4-5-9-24(22)42(2,39)40/h4-5,8-11,18,20H,3,6-7,12-17H2,1-2H3,(H4,31,32,33,34,35) |
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| InChIKey | NWFCBHGVZHYZAG-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 142.78 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.17 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 68894280) is [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NWFCBHGVZHYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-41-23-18-19(28(38)37-16-12-20(13-17-37)36-14-6-3-7-15-36)10-11-21(23)33-29-34-26(31)25(30)27(35-29)32-22-8-4-5-9-24(22)42(2,39)40/h4-5,8-11,18,20H,3,6-7,12-17H2,1-2H3,(H4,31,32,33,34,35).
What are the key properties of [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 614.17 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 68894280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).