About N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine
N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine (PubChem CID 159415937) has the molecular formula C39H31ClN10
and a molecular weight of 675.20 g/mol. Its IUPAC name is N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine |
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| PubChem CID | 159415937 |
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| Molecular Formula | C39H31ClN10 |
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| Molecular Weight | 675.20 g/mol |
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| Exact Mass | 674.24 |
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| IUPAC Name | N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine |
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| SMILES | Cn1ccc2cc(-c3cc(N)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(NCc4cnc(Cl)nc4)cc4nccnc34)ccc21 |
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| InChI | InChI=1S/C22H17ClN6.C17H14N4/c1-29-7-4-16-8-15(2-3-20(16)29)18-9-17(10-19-21(18)25-6-5-24-19)26-11-14-12-27-22(23)28-13-14;1-21-7-4-12-8-11(2-3-16(12)21)14-9-13(18)10-15-17(14)20-6-5-19-15/h2-10,12-13,26H,11H2,1H3;2-10H,18H2,1H3 |
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| InChIKey | LPDUQECVMNUMFC-UHFFFAOYSA-N |
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| XLogP | 8.21 |
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| TPSA | 125.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 675.20 |
| LogP ≤ 5 | 8.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine?
The IUPAC name of N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine (CID 159415937) is N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine is Cn1ccc2cc(-c3cc(N)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(NCc4cnc(Cl)nc4)cc4nccnc34)ccc21.
What is the InChIKey of N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine?
The InChIKey is LPDUQECVMNUMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6.C17H14N4/c1-29-7-4-16-8-15(2-3-20(16)29)18-9-17(10-19-21(18)25-6-5-24-19)26-11-14-12-27-22(23)28-13-14;1-21-7-4-12-8-11(2-3-16(12)21)14-9-13(18)10-15-17(14)20-6-5-19-15/h2-10,12-13,26H,11H2,1H3;2-10H,18H2,1H3.
What are the key properties of N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine?
N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine has a molecular weight of 675.20 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 159415937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).