N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine

C₅₆H₄₅ClN₁₄ — CID 159414227

About N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine

N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine (PubChem CID 159414227) has the molecular formula C₅₆H₄₅ClN₁₄ and a molecular weight of 949.53 g/mol. Its IUPAC name is N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine
• PubChem CID: 159414227
• Molecular Formula: C₅₆H₄₅ClN₁₄
• Molecular Weight: 949.53 g/mol
• Exact Mass: 948.36
• IUPAC Name: N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine
• SMILES: Cn1ccc2cc(-c3cc(Cl)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(N)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(NCc4cnc(N)nc4)cc4nccnc34)ccc21
• InChI: InChI=1S/C22H19N7.C17H12ClN3.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;2*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,(H2,23,27,28);2-10H,1H3;2-10H,18H2,1H3
• InChIKey: LOYPFWOCABDWHG-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 181.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.53
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine?

The IUPAC name of N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine (CID 159414227) is N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine.

What is the SMILES notation for N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine?

The canonical SMILES for N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine is Cn1ccc2cc(-c3cc(Cl)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(N)cc4nccnc34)ccc21.Cn1ccc2cc(-c3cc(NCc4cnc(N)nc4)cc4nccnc34)ccc21.

What is the InChIKey of N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine?

The InChIKey is LOYPFWOCABDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7.C17H12ClN3.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;2*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,(H2,23,27,28);2-10H,1H3;2-10H,18H2,1H3.

What are the key properties of N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine?

N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine has a molecular weight of 949.53 g/mol, XLogP of 11.59, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 159414227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159414227 — identifiers, structure, computed properties (public domain)

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