About [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46205364) has the molecular formula C24H33N11O2
and a molecular weight of 507.60 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 46205364 |
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| Molecular Formula | C24H33N11O2 |
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| Molecular Weight | 507.60 g/mol |
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| Exact Mass | 507.28 |
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| IUPAC Name | [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1 |
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| InChI | InChI=1S/C24H33N11O2/c1-31-6-8-34(9-7-31)24(36)33-4-2-18(3-5-33)35-21-19(16-28-35)20(17-14-26-22(25)27-15-17)29-23(30-21)32-10-12-37-13-11-32/h14-16,18H,2-13H2,1H3,(H2,25,26,27) |
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| InChIKey | GXNCYCYQHYOKBX-UHFFFAOYSA-N |
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| XLogP | 0.71 |
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| TPSA | 134.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.60 |
| LogP ≤ 5 | 0.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 46205364) is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3ncc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)CC1.
What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GXNCYCYQHYOKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N11O2/c1-31-6-8-34(9-7-31)24(36)33-4-2-18(3-5-33)35-21-19(16-28-35)20(17-14-26-22(25)27-15-17)29-23(30-21)32-10-12-37-13-11-32/h14-16,18H,2-13H2,1H3,(H2,25,26,27).
What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 507.60 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46205364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).