About benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate
benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate (PubChem CID 11556220) has the molecular formula C33H33N9O3
and a molecular weight of 603.69 g/mol. Its IUPAC name is benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate |
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| PubChem CID | 11556220 |
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| Molecular Formula | C33H33N9O3 |
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| Molecular Weight | 603.69 g/mol |
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| Exact Mass | 603.27 |
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| IUPAC Name | benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate |
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| SMILES | Cc1cccc2nc(C(CCCCNC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12 |
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| InChI | InChI=1S/C33H33N9O3/c1-21-11-10-17-24-26(21)31(43)42(23-14-6-3-7-15-23)30(39-24)25(38-29-27-28(37-20-36-27)40-32(34)41-29)16-8-9-18-35-33(44)45-19-22-12-4-2-5-13-22/h2-7,10-15,17,20,25H,8-9,16,18-19H2,1H3,(H,35,44)(H4,34,36,37,38,40,41) |
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| InChIKey | ARACCPVGOIGBKM-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 165.73 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 603.69 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate?
The IUPAC name of benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate (CID 11556220) is benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate is Cc1cccc2nc(C(CCCCNC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate?
The InChIKey is ARACCPVGOIGBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O3/c1-21-11-10-17-24-26(21)31(43)42(23-14-6-3-7-15-23)30(39-24)25(38-29-27-28(37-20-36-27)40-32(34)41-29)16-8-9-18-35-33(44)45-19-22-12-4-2-5-13-22/h2-7,10-15,17,20,25H,8-9,16,18-19H2,1H3,(H,35,44)(H4,34,36,37,38,40,41).
What are the key properties of benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate?
benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate has a molecular weight of 603.69 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate is sourced from PubChem (CID 11556220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).