About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 52932366) has the molecular formula C28H22FN7OS
and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide |
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| PubChem CID | 52932366 |
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| Molecular Formula | C28H22FN7OS |
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| Molecular Weight | 523.60 g/mol |
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| Exact Mass | 523.16 |
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| IUPAC Name | 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide |
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| SMILES | C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C28H22FN7OS/c1-16(18-2-5-20(29)6-3-18)36-28(37)23-10-17(12-30)13-32-27(23)33-14-21-7-9-25(38-21)19-4-8-24-22(11-19)26(31)35-15-34-24/h2-11,13,15-16H,14H2,1H3,(H,32,33)(H,36,37)(H2,31,34,35)/t16-/m0/s1 |
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| InChIKey | XKRIJJJEQSFOBS-INIZCTEOSA-N |
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| XLogP | 5.45 |
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| TPSA | 129.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.60 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 52932366) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is XKRIJJJEQSFOBS-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22FN7OS/c1-16(18-2-5-20(29)6-3-18)36-28(37)23-10-17(12-30)13-32-27(23)33-14-21-7-9-25(38-21)19-4-8-24-22(11-19)26(31)35-15-34-24/h2-11,13,15-16H,14H2,1H3,(H,32,33)(H,36,37)(H2,31,34,35)/t16-/m0/s1.
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 52932366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).