About [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 139466511) has the molecular formula C25H27F3N6O2
and a molecular weight of 500.53 g/mol. Its IUPAC name is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| PubChem CID | 139466511 |
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| Molecular Formula | C25H27F3N6O2 |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.21 |
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| IUPAC Name | [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| SMILES | CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1 |
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| InChI | InChI=1S/C25H27F3N6O2/c1-32-10-12-33(13-11-32)19-14-21-23(29-15-19)22(31-16-30-21)17-6-8-34(9-7-17)24(35)18-2-4-20(5-3-18)36-25(26,27)28/h2-5,14-17H,6-13H2,1H3 |
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| InChIKey | MJXVHOIPPRPXEC-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 74.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 139466511) is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1.
What is the InChIKey of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MJXVHOIPPRPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-32-10-12-33(13-11-32)19-14-21-23(29-15-19)22(31-16-30-21)17-6-8-34(9-7-17)24(35)18-2-4-20(5-3-18)36-25(26,27)28/h2-5,14-17H,6-13H2,1H3.
What are the key properties of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 500.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 139466511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).