About methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate
methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate (PubChem CID 25112130) has the molecular formula C33H40N4O4
and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate |
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| PubChem CID | 25112130 |
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| Molecular Formula | C33H40N4O4 |
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| Molecular Weight | 556.71 g/mol |
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| Exact Mass | 556.30 |
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| IUPAC Name | methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate |
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| SMILES | COC(=O)CC1c2ccccc2N=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H40N4O4/c1-33(2,3)41-32(39)34-21-11-6-12-22-37-29(23-30(38)40-4)27-15-9-10-16-28(27)36-31(37)35-26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3,(H,34,39)(H,35,36) |
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| InChIKey | HMTFDPAABQXYFW-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 92.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.71 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate (CID 25112130) is methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate?
The InChIKey is HMTFDPAABQXYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-33(2,3)41-32(39)34-21-11-6-12-22-37-29(23-30(38)40-4)27-15-9-10-16-28(27)36-31(37)35-26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3,(H,34,39)(H,35,36).
What are the key properties of methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate?
methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate has a molecular weight of 556.71 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2-(4-phenylanilino)-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 25112130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).