About tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate
tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate (PubChem CID 91608054) has the molecular formula C35H30FN5O4
and a molecular weight of 603.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate |
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| PubChem CID | 91608054 |
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| Molecular Formula | C35H30FN5O4 |
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| Molecular Weight | 603.65 g/mol |
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| Exact Mass | 603.23 |
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| IUPAC Name | tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2ccncn2)c2cccc3c2oc2ccccc23)c(F)c1 |
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| InChI | InChI=1S/C35H30FN5O4/c1-35(2,3)45-34(43)38-21-23-16-17-27(28(36)20-23)33(42)40(24-10-5-4-6-11-24)41(31-18-19-37-22-39-31)29-14-9-13-26-25-12-7-8-15-30(25)44-32(26)29/h4-20,22H,21H2,1-3H3,(H,38,43) |
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| InChIKey | YRRRLDRLRCGEKP-UHFFFAOYSA-N |
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| XLogP | 7.94 |
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| TPSA | 100.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.65 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate (CID 91608054) is tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2ccncn2)c2cccc3c2oc2ccccc23)c(F)c1.
What is the InChIKey of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is YRRRLDRLRCGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O4/c1-35(2,3)45-34(43)38-21-23-16-17-27(28(36)20-23)33(42)40(24-10-5-4-6-11-24)41(31-18-19-37-22-39-31)29-14-9-13-26-25-12-7-8-15-30(25)44-32(26)29/h4-20,22H,21H2,1-3H3,(H,38,43).
What are the key properties of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 603.65 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 91608054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).