About 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine
4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine (PubChem CID 176622355) has the molecular formula C27H21F4N5
and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine.
Molecular Properties
| Compound Name | 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine |
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| PubChem CID | 176622355 |
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| Molecular Formula | C27H21F4N5 |
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| Molecular Weight | 491.49 g/mol |
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| Exact Mass | 491.17 |
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| IUPAC Name | 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine |
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| SMILES | [C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4ccccc4C(F)(F)F)cc23)cc1F |
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| InChI | InChI=1S/C27H21F4N5/c1-32-24-9-7-18(13-22(24)28)25-20-12-17(19-4-2-3-5-21(19)27(29,30)31)6-8-23(20)35-26(36-25)34-15-16-10-11-33-14-16/h2-9,12-13,16,33H,10-11,14-15H2,(H,34,35,36)/t16-/m0/s1 |
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| InChIKey | GVGPSXZZTWRHAI-INIZCTEOSA-N |
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| XLogP | 6.69 |
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| TPSA | 54.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.49 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine (CID 176622355) is 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine is [C-]#[N+]c1ccc(-c2nc(NC[C@H]3CCNC3)nc3ccc(-c4ccccc4C(F)(F)F)cc23)cc1F.
What is the InChIKey of 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine?
The InChIKey is GVGPSXZZTWRHAI-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21F4N5/c1-32-24-9-7-18(13-22(24)28)25-20-12-17(19-4-2-3-5-21(19)27(29,30)31)6-8-23(20)35-26(36-25)34-15-16-10-11-33-14-16/h2-9,12-13,16,33H,10-11,14-15H2,(H,34,35,36)/t16-/m0/s1.
What are the key properties of 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine?
4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine has a molecular weight of 491.49 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]-6-[2-(trifluoromethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 176622355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).