About ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate
ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11249755) has the molecular formula C27H32N10O3
and a molecular weight of 544.62 g/mol. Its IUPAC name is ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate |
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| PubChem CID | 11249755 |
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| Molecular Formula | C27H32N10O3 |
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| Molecular Weight | 544.62 g/mol |
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| Exact Mass | 544.27 |
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| IUPAC Name | ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate |
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| SMILES | CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1 |
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| InChI | InChI=1S/C27H32N10O3/c1-3-40-27(39)33-26-31-21-13-18(37-15-22(30-17-37)25(38)36-6-4-5-7-36)12-19(24(21)32-26)20-14-23(29-16-28-20)35-10-8-34(2)9-11-35/h12-17H,3-11H2,1-2H3,(H2,31,32,33,39) |
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| InChIKey | WRWXIICPQHESQG-UHFFFAOYSA-N |
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| XLogP | 2.76 |
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| TPSA | 137.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.62 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11249755) is ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is WRWXIICPQHESQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O3/c1-3-40-27(39)33-26-31-21-13-18(37-15-22(30-17-37)25(38)36-6-4-5-7-36)12-19(24(21)32-26)20-14-23(29-16-28-20)35-10-8-34(2)9-11-35/h12-17H,3-11H2,1-2H3,(H2,31,32,33,39).
What are the key properties of ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 544.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11249755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).