About 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118493757) has the molecular formula C27H22N8O3S
and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
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| PubChem CID | 118493757 |
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| Molecular Formula | C27H22N8O3S |
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| Molecular Weight | 538.59 g/mol |
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| Exact Mass | 538.15 |
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| IUPAC Name | 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
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| SMILES | C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C27H22N8O3S/c1-16(32-24-18(14-28)15-31-27(29)34-24)25-33-21-10-6-9-20(17-11-12-30-22(13-17)39(2,37)38)23(21)26(36)35(25)19-7-4-3-5-8-19/h3-13,15-16H,1-2H3,(H3,29,31,32,34)/t16-/m0/s1 |
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| InChIKey | UWPMUNNZCIEHHV-INIZCTEOSA-N |
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| XLogP | 3.27 |
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| TPSA | 169.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.59 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118493757) is 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3ccnc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UWPMUNNZCIEHHV-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22N8O3S/c1-16(32-24-18(14-28)15-31-27(29)34-24)25-33-21-10-6-9-20(17-11-12-30-22(13-17)39(2,37)38)23(21)26(36)35(25)19-7-4-3-5-8-19/h3-13,15-16H,1-2H3,(H3,29,31,32,34)/t16-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 538.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[5-(2-methylsulfonyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118493757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).