About tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 69337173) has the molecular formula C28H41N7O4
and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate |
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| PubChem CID | 69337173 |
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| Molecular Formula | C28H41N7O4 |
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| Molecular Weight | 539.68 g/mol |
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| Exact Mass | 539.32 |
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| IUPAC Name | tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NC1CCC(CNc2nc(N(Cc3ccccc3)C3CCCNC3)ncc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C28H41N7O4/c1-28(2,3)39-27(36)32-22-13-11-20(12-14-22)16-30-25-24(35(37)38)18-31-26(33-25)34(23-10-7-15-29-17-23)19-21-8-5-4-6-9-21/h4-6,8-9,18,20,22-23,29H,7,10-17,19H2,1-3H3,(H,32,36)(H,30,31,33) |
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| InChIKey | UJBCDFSNOCDHPB-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 134.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.68 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 69337173) is tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2nc(N(Cc3ccccc3)C3CCCNC3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is UJBCDFSNOCDHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O4/c1-28(2,3)39-27(36)32-22-13-11-20(12-14-22)16-30-25-24(35(37)38)18-31-26(33-25)34(23-10-7-15-29-17-23)19-21-8-5-4-6-9-21/h4-6,8-9,18,20,22-23,29H,7,10-17,19H2,1-3H3,(H,32,36)(H,30,31,33).
What are the key properties of tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 69337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).