N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid

C79H87N16O11P — CID 162143960

About N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid

N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid (PubChem CID 162143960) has the molecular formula C79H87N16O11P and a molecular weight of 1467.64 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid.

Molecular Properties

• Compound Name: N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid
• PubChem CID: 162143960
• Molecular Formula: C79H87N16O11P
• Molecular Weight: 1467.64 g/mol
• Exact Mass: 1466.65
• IUPAC Name: N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid
• SMILES: CCOP(=O)(CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)OCC.COc1cc(OC)cc(N(CCCCC(=O)O)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2cccc(CN)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C27H27N7O2.C26H32N5O5P.C26H28N4O4/c1-33-16-18(14-30-33)27-15-29-25-8-7-21(11-26(25)32-27)34(17-20-6-4-5-19(13-28)31-20)22-9-23(35-2)12-24(10-22)36-3;1-6-35-37(32,36-7-2)11-10-31(21-12-22(33-4)15-23(13-21)34-5)20-8-9-24-25(14-20)29-26(17-27-24)19-16-28-30(3)18-19;1-29-11-9-18(17-29)25-16-27-23-8-7-19(14-24(23)28-25)30(10-5-4-6-26(31)32)20-12-21(33-2)15-22(13-20)34-3/h4-12,14-16H,13,17,28H2,1-3H3;8-9,12-18H,6-7,10-11H2,1-5H3;7-9,11-17H,4-6,10H2,1-3H3,(H,31,32)
• InChIKey: ZKHKYVZMJJUMAD-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 294.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.64
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid?

The IUPAC name of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid (CID 162143960) is N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid.

What is the SMILES notation for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid?

The canonical SMILES for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid is CCOP(=O)(CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)OCC.COc1cc(OC)cc(N(CCCCC(=O)O)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2cccc(CN)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid?

The InChIKey is ZKHKYVZMJJUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.C26H32N5O5P.C26H28N4O4/c1-33-16-18(14-30-33)27-15-29-25-8-7-21(11-26(25)32-27)34(17-20-6-4-5-19(13-28)31-20)22-9-23(35-2)12-24(10-22)36-3;1-6-35-37(32,36-7-2)11-10-31(21-12-22(33-4)15-23(13-21)34-5)20-8-9-24-25(14-20)29-26(17-27-24)19-16-28-30(3)18-19;1-29-11-9-18(17-29)25-16-27-23-8-7-19(14-24(23)28-25)30(10-5-4-6-26(31)32)20-12-21(33-2)15-22(13-20)34-3/h4-12,14-16H,13,17,28H2,1-3H3;8-9,12-18H,6-7,10-11H2,1-5H3;7-9,11-17H,4-6,10H2,1-3H3,(H,31,32).

What are the key properties of N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid?

N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid has a molecular weight of 1467.64 g/mol, XLogP of 14.74, 30 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(aminomethyl)-2-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(2-diethoxyphosphorylethyl)-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;5-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)pentanoic acid is sourced from PubChem (CID 162143960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).