About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 154701643) has the molecular formula C26H30F3N7O2
and a molecular weight of 529.57 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone |
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| PubChem CID | 154701643 |
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| Molecular Formula | C26H30F3N7O2 |
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| Molecular Weight | 529.57 g/mol |
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| Exact Mass | 529.24 |
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| IUPAC Name | [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone |
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| SMILES | Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1 |
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| InChI | InChI=1S/C26H30F3N7O2/c1-16-32-22-13-18(35-11-9-34(2)10-12-35)15-31-24(22)23(33-16)17-5-7-36(8-6-17)25(37)20-4-3-19(14-21(20)30)38-26(27,28)29/h3-4,13-15,17H,5-12,30H2,1-2H3 |
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| InChIKey | AROOGPVJRFLMEV-UHFFFAOYSA-N |
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| XLogP | 3.59 |
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| TPSA | 100.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.57 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 154701643) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is AROOGPVJRFLMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-16-32-22-13-18(35-11-9-34(2)10-12-35)15-31-24(22)23(33-16)17-5-7-36(8-6-17)25(37)20-4-3-19(14-21(20)30)38-26(27,28)29/h3-4,13-15,17H,5-12,30H2,1-2H3.
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 529.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 154701643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).