About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67089741) has the molecular formula C20H19BrFN5OS
and a molecular weight of 476.38 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone |
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| PubChem CID | 67089741 |
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| Molecular Formula | C20H19BrFN5OS |
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| Molecular Weight | 476.38 g/mol |
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| Exact Mass | 475.05 |
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| IUPAC Name | [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone |
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| SMILES | Cc1nc(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1 |
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| InChI | InChI=1S/C20H19BrFN5OS/c1-12-26-17(18(29-12)13-4-6-15(22)7-5-13)19(28)27-8-2-3-16(27)11-25-20-23-9-14(21)10-24-20/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,23,24,25)/t16-/m0/s1 |
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| InChIKey | DTPKXQRGGKTBPV-INIZCTEOSA-N |
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| XLogP | 4.53 |
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| TPSA | 71.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 476.38 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67089741) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is DTPKXQRGGKTBPV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19BrFN5OS/c1-12-26-17(18(29-12)13-4-6-15(22)7-5-13)19(28)27-8-2-3-16(27)11-25-20-23-9-14(21)10-24-20/h4-7,9-10,16H,2-3,8,11H2,1H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 476.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67089741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).