About N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570854) has the molecular formula C28H30N6O3
and a molecular weight of 498.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide |
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| PubChem CID | 44570854 |
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| Molecular Formula | C28H30N6O3 |
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| Molecular Weight | 498.59 g/mol |
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| Exact Mass | 498.24 |
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| IUPAC Name | N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide |
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| SMILES | COCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1 |
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| InChI | InChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34) |
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| InChIKey | HLOQFDAATGAIOL-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 124.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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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 | 498.59 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570854) is N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is COCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is HLOQFDAATGAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).