About [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 59764375) has the molecular formula C32H41ClN6O2
and a molecular weight of 577.17 g/mol. Its IUPAC name is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| PubChem CID | 59764375 |
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| Molecular Formula | C32H41ClN6O2 |
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| Molecular Weight | 577.17 g/mol |
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| Exact Mass | 576.30 |
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| IUPAC Name | [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| SMILES | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCCCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1 |
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| InChI | InChI=1S/C32H41ClN6O2/c1-21(2)41-29-19-25(23-12-16-38(4)17-13-23)22(3)18-28(29)36-32-34-20-26(33)30(37-32)35-27-11-7-6-10-24(27)31(40)39-14-8-5-9-15-39/h6-7,10-11,18-21,23H,5,8-9,12-17H2,1-4H3,(H2,34,35,36,37) |
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| InChIKey | GZZVFUBAHSCXBG-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 82.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 577.17 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 59764375) is [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCCCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is GZZVFUBAHSCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O2/c1-21(2)41-29-19-25(23-12-16-38(4)17-13-23)22(3)18-28(29)36-32-34-20-26(33)30(37-32)35-27-11-7-6-10-24(27)31(40)39-14-8-5-9-15-39/h6-7,10-11,18-21,23H,5,8-9,12-17H2,1-4H3,(H2,34,35,36,37).
What are the key properties of [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 577.17 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59764375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).