About 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 52932367) has the molecular formula C28H22FN7OS
and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one |
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| PubChem CID | 52932367 |
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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 | 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one |
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| SMILES | C[C@@H](c1ccc(F)cc1)n1cnc2ccnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O |
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| InChI | InChI=1S/C28H22FN7OS/c1-16(17-2-5-19(29)6-3-17)36-15-35-23-10-11-31-27(25(23)28(36)37)32-13-20-7-9-24(38-20)18-4-8-22-21(12-18)26(30)34-14-33-22/h2-12,14-16H,13H2,1H3,(H,31,32)(H2,30,33,34)/t16-/m0/s1 |
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| InChIKey | IXPZSYJHKYSWEG-INIZCTEOSA-N |
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| XLogP | 5.41 |
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| TPSA | 111.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (CID 52932367) is 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](c1ccc(F)cc1)n1cnc2ccnc(NCc3ccc(-c4ccc5ncnc(N)c5c4)s3)c2c1=O.
What is the InChIKey of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IXPZSYJHKYSWEG-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22FN7OS/c1-16(17-2-5-19(29)6-3-17)36-15-35-23-10-11-31-27(25(23)28(36)37)32-13-20-7-9-24(38-20)18-4-8-22-21(12-18)26(30)34-14-33-22/h2-12,14-16H,13H2,1H3,(H,31,32)(H2,30,33,34)/t16-/m0/s1.
What are the key properties of 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?
5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 523.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 52932367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).