About 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 66937036) has the molecular formula C24H33ClN6O
and a molecular weight of 457.02 g/mol. Its IUPAC name is 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone |
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| PubChem CID | 66937036 |
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| Molecular Formula | C24H33ClN6O |
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| Molecular Weight | 457.02 g/mol |
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| Exact Mass | 456.24 |
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| IUPAC Name | 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCC[C@H](CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)C1 |
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| InChI | InChI=1S/C24H33ClN6O/c1-16(32)31-11-3-4-17(15-31)13-27-23-6-2-5-22(30-23)20-12-24(28-14-21(20)25)29-19-9-7-18(26)8-10-19/h2,5-6,12,14,17-19H,3-4,7-11,13,15,26H2,1H3,(H,27,30)(H,28,29)/t17-,18?,19?/m1/s1 |
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| InChIKey | HTJYHEWVSQAGNH-LMDPOFIKSA-N |
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| XLogP | 4.15 |
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| TPSA | 96.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 457.02 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (CID 66937036) is 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)C1.
What is the InChIKey of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is HTJYHEWVSQAGNH-LMDPOFIKSA-N. The full InChI is InChI=1S/C24H33ClN6O/c1-16(32)31-11-3-4-17(15-31)13-27-23-6-2-5-22(30-23)20-12-24(28-14-21(20)25)29-19-9-7-18(26)8-10-19/h2,5-6,12,14,17-19H,3-4,7-11,13,15,26H2,1H3,(H,27,30)(H,28,29)/t17-,18?,19?/m1/s1.
What are the key properties of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 457.02 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66937036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).