About 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763230) has the molecular formula C21H18FN9O
and a molecular weight of 431.44 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
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| PubChem CID | 86763230 |
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| Molecular Formula | C21H18FN9O |
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| Molecular Weight | 431.44 g/mol |
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| Exact Mass | 431.16 |
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| IUPAC Name | 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile |
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| SMILES | Cc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cncc(F)c3)c(=O)c12 |
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| InChI | InChI=1S/C21H18FN9O/c1-10-4-3-5-15-16(10)20(32)31(13-6-12(22)8-26-9-13)19(28-15)11(2)27-18-14(7-23)17(24)29-21(25)30-18/h3-6,8-9,11H,1-2H3,(H5,24,25,27,29,30)/t11-/m0/s1 |
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| InChIKey | ICATZRJGCYYXPS-NSHDSACASA-N |
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| XLogP | 2.23 |
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| TPSA | 161.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 431.44 |
| LogP ≤ 5 | 2.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86763230) is 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cncc(F)c3)c(=O)c12.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ICATZRJGCYYXPS-NSHDSACASA-N. The full InChI is InChI=1S/C21H18FN9O/c1-10-4-3-5-15-16(10)20(32)31(13-6-12(22)8-26-9-13)19(28-15)11(2)27-18-14(7-23)17(24)29-21(25)30-18/h3-6,8-9,11H,1-2H3,(H5,24,25,27,29,30)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 431.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[3-(5-fluoro-3-pyridinyl)-5-methyl-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).