About [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (PubChem CID 166634717) has the molecular formula C27H38F3N9O
and a molecular weight of 561.66 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.
Molecular Properties
| Compound Name | [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone |
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| PubChem CID | 166634717 |
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| Molecular Formula | C27H38F3N9O |
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| Molecular Weight | 561.66 g/mol |
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| Exact Mass | 561.32 |
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| IUPAC Name | [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone |
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| SMILES | CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCC5CCNCC5)n4)cn3)CC2)CC1 |
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| InChI | InChI=1S/C27H38F3N9O/c1-37-12-14-38(15-13-37)21-6-10-39(11-7-21)25(40)23-3-2-20(17-32-23)35-26-34-18-22(27(28,29)30)24(36-26)33-16-19-4-8-31-9-5-19/h2-3,17-19,21,31H,4-16H2,1H3,(H2,33,34,35,36) |
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| InChIKey | PUVJFVDBXUHWTQ-UHFFFAOYSA-N |
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| XLogP | 2.90 |
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| TPSA | 101.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.66 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (CID 166634717) is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCC5CCNCC5)n4)cn3)CC2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The InChIKey is PUVJFVDBXUHWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N9O/c1-37-12-14-38(15-13-37)21-6-10-39(11-7-21)25(40)23-3-2-20(17-32-23)35-26-34-18-22(27(28,29)30)24(36-26)33-16-19-4-8-31-9-5-19/h2-3,17-19,21,31H,4-16H2,1H3,(H2,33,34,35,36).
What are the key properties of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone has a molecular weight of 561.66 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is sourced from PubChem (CID 166634717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).