About benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654958) has the molecular formula C28H32N8O2
and a molecular weight of 512.62 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate |
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| PubChem CID | 70654958 |
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| Molecular Formula | C28H32N8O2 |
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| Molecular Weight | 512.62 g/mol |
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| Exact Mass | 512.26 |
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| IUPAC Name | benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate |
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| SMILES | Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1 |
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| InChI | InChI=1S/C28H32N8O2/c1-20-30-25(17-27(31-20)36-14-12-35(2)13-15-36)32-26-16-24(33-34-26)23-10-8-21(9-11-23)18-29-28(37)38-19-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,37)(H2,30,31,32,33,34) |
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| InChIKey | HRNJXVNMZJIOTD-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 111.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.62 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654958) is benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is HRNJXVNMZJIOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-20-30-25(17-27(31-20)36-14-12-35(2)13-15-36)32-26-16-24(33-34-26)23-10-8-21(9-11-23)18-29-28(37)38-19-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 512.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).