About N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine
N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine (PubChem CID 91078844) has the molecular formula C25H25Cl2N3O5
and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine.
Molecular Properties
| Compound Name | N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine |
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| PubChem CID | 91078844 |
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| Molecular Formula | C25H25Cl2N3O5 |
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| Molecular Weight | 518.40 g/mol |
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| Exact Mass | 517.12 |
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| IUPAC Name | N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine |
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| SMILES | COCC#Cc1ccc(Cl)c2c1O[C@H](Nc1ncnc3cc(OCCCCl)cc(OC(C)C)c13)O2 |
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| InChI | InChI=1S/C25H25Cl2N3O5/c1-15(2)33-20-13-17(32-11-5-9-26)12-19-21(20)24(29-14-28-19)30-25-34-22-16(6-4-10-31-3)7-8-18(27)23(22)35-25/h7-8,12-15,25H,5,9-11H2,1-3H3,(H,28,29,30)/t25-/m0/s1 |
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| InChIKey | FLHAUQCCKGECOY-VWLOTQADSA-N |
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| XLogP | 5.24 |
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| TPSA | 83.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.40 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The IUPAC name of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine (CID 91078844) is N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine.
What is the SMILES notation for N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The canonical SMILES for N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine is COCC#Cc1ccc(Cl)c2c1O[C@H](Nc1ncnc3cc(OCCCCl)cc(OC(C)C)c13)O2.
What is the InChIKey of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The InChIKey is FLHAUQCCKGECOY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-15(2)33-20-13-17(32-11-5-9-26)12-19-21(20)24(29-14-28-19)30-25-34-22-16(6-4-10-31-3)7-8-18(27)23(22)35-25/h7-8,12-15,25H,5,9-11H2,1-3H3,(H,28,29,30)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine has a molecular weight of 518.40 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine is sourced from PubChem (CID 91078844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).