About 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid (PubChem CID 51036302) has the molecular formula C24H26ClN7O3
and a molecular weight of 495.97 g/mol. Its IUPAC name is 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid |
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| PubChem CID | 51036302 |
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| Molecular Formula | C24H26ClN7O3 |
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| Molecular Weight | 495.97 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid |
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| SMILES | CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN |
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| InChI | InChI=1S/C24H26ClN7O3/c1-30(21(33)11-26)15-16-3-2-4-17(9-16)19-13-28-24(29-14-19)32-7-5-31(6-8-32)22-20(25)10-18(12-27-22)23(34)35/h2-4,9-10,12-14H,5-8,11,15,26H2,1H3,(H,34,35) |
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| InChIKey | HVFQMJRWGAYEDA-UHFFFAOYSA-N |
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| XLogP | 2.13 |
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| TPSA | 128.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 495.97 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid (CID 51036302) is 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid is CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.
What is the InChIKey of 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid?
The InChIKey is HVFQMJRWGAYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-30(21(33)11-26)15-16-3-2-4-17(9-16)19-13-28-24(29-14-19)32-7-5-31(6-8-32)22-20(25)10-18(12-27-22)23(34)35/h2-4,9-10,12-14H,5-8,11,15,26H2,1H3,(H,34,35).
What are the key properties of 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid?
6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 51036302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).