About tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 76720225) has the molecular formula C34H30N6O5S
and a molecular weight of 634.72 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate |
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| PubChem CID | 76720225 |
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| Molecular Formula | C34H30N6O5S |
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| Molecular Weight | 634.72 g/mol |
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| Exact Mass | 634.20 |
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| IUPAC Name | tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate |
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| SMILES | C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(C=CC(=O)Nc5ccccc5NC(=O)OC(C)(C)C)c4)cc23)c1 |
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| InChI | InChI=1S/C34H30N6O5S/c1-5-23-9-8-10-25(19-23)37-32-27-20-26(14-15-28(27)35-22-36-32)46(43,44)40-18-17-24(21-40)13-16-31(41)38-29-11-6-7-12-30(29)39-33(42)45-34(2,3)4/h1,6-22H,2-4H3,(H,38,41)(H,39,42)(H,35,36,37) |
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| InChIKey | PWRVUUANRQNPRJ-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 144.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.72 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (CID 76720225) is tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(C=CC(=O)Nc5ccccc5NC(=O)OC(C)(C)C)c4)cc23)c1.
What is the InChIKey of tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The InChIKey is PWRVUUANRQNPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O5S/c1-5-23-9-8-10-25(19-23)37-32-27-20-26(14-15-28(27)35-22-36-32)46(43,44)40-18-17-24(21-40)13-16-31(41)38-29-11-6-7-12-30(29)39-33(42)45-34(2,3)4/h1,6-22H,2-4H3,(H,38,41)(H,39,42)(H,35,36,37).
What are the key properties of tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 634.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 76720225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).