About methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 46202465) has the molecular formula C28H37N9O4
and a molecular weight of 563.66 g/mol. Its IUPAC name is methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate |
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| PubChem CID | 46202465 |
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| Molecular Formula | C28H37N9O4 |
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| Molecular Weight | 563.66 g/mol |
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| Exact Mass | 563.30 |
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| IUPAC Name | methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate |
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| SMILES | COC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)N3CCN(C)CC3)CC2)cc1 |
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| InChI | InChI=1S/C28H37N9O4/c1-33-11-13-36(14-12-33)28(39)35-9-7-22(8-10-35)37-25-23(19-29-37)24(31-26(32-25)34-15-17-41-18-16-34)20-3-5-21(6-4-20)30-27(38)40-2/h3-6,19,22H,7-18H2,1-2H3,(H,30,38) |
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| InChIKey | MXKQQQIPTVVVSE-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 121.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.66 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate (CID 46202465) is methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)N3CCN(C)CC3)CC2)cc1.
What is the InChIKey of methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The InChIKey is MXKQQQIPTVVVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O4/c1-33-11-13-36(14-12-33)28(39)35-9-7-22(8-10-35)37-25-23(19-29-37)24(31-26(32-25)34-15-17-41-18-16-34)20-3-5-21(6-4-20)30-27(38)40-2/h3-6,19,22H,7-18H2,1-2H3,(H,30,38).
What are the key properties of methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 563.66 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 46202465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).