N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide

C109H111F3N26O9 — CID 159425302

About N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide

N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 159425302) has the molecular formula C109H111F3N26O9 and a molecular weight of 1986.25 g/mol. Its IUPAC name is N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide
• PubChem CID: 159425302
• Molecular Formula: C109H111F3N26O9
• Molecular Weight: 1986.25 g/mol
• Exact Mass: 1984.90
• IUPAC Name: N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cccnc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CNCC(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
• InChI: InChI=1S/C28H35N7O3.2C28H24N6O2.C25H28F3N7O2/c1-19(2)30-9-6-10-35(22-11-23(37-4)14-24(12-22)38-5)21-7-8-25-26(13-21)33-27(16-31-25)20-15-32-34(17-20)18-28(36)29-3;1-33-19-21(17-31-33)28-18-30-26-9-8-22(14-27(26)32-28)34(11-5-7-20-6-4-10-29-16-20)23-12-24(35-2)15-25(13-23)36-3;1-33-19-20(17-31-33)28-18-30-26-10-9-22(15-27(26)32-28)34(12-6-8-21-7-4-5-11-29-21)23-13-24(35-2)16-25(14-23)36-3;1-36-20-8-19(9-21(11-20)37-2)35(16-30-15-25(26,27)28)18-4-5-22-23(10-18)33-24(13-31-22)17-12-32-34(14-17)7-3-6-29/h7-8,11-17,19,30H,6,9-10,18H2,1-5H3,(H,29,36);4,6,8-10,12-19H,11H2,1-3H3;4-5,7,9-11,13-19H,12H2,1-3H3;4-5,8-14,30H,3,6-7,15-16,29H2,1-2H3
• InChIKey: LQGTVVQWHLHTQE-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 366.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.25
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?

The IUPAC name of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide (CID 159425302) is N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide.

What is the SMILES notation for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?

The canonical SMILES for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1.COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cccnc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CNCC(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.

What is the InChIKey of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?

The InChIKey is LQGTVVQWHLHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3.2C28H24N6O2.C25H28F3N7O2/c1-19(2)30-9-6-10-35(22-11-23(37-4)14-24(12-22)38-5)21-7-8-25-26(13-21)33-27(16-31-25)20-15-32-34(17-20)18-28(36)29-3;1-33-19-21(17-31-33)28-18-30-26-9-8-22(14-27(26)32-28)34(11-5-7-20-6-4-10-29-16-20)23-12-24(35-2)15-25(13-23)36-3;1-33-19-20(17-31-33)28-18-30-26-10-9-22(15-27(26)32-28)34(12-6-8-21-7-4-5-11-29-21)23-13-24(35-2)16-25(14-23)36-3;1-36-20-8-19(9-21(11-20)37-2)35(16-30-15-25(26,27)28)18-4-5-22-23(10-18)33-24(13-31-22)17-12-32-34(14-17)7-3-6-29/h7-8,11-17,19,30H,6,9-10,18H2,1-5H3,(H,29,36);4,6,8-10,12-19H,11H2,1-3H3;4-5,7,9-11,13-19H,12H2,1-3H3;4-5,8-14,30H,3,6-7,15-16,29H2,1-2H3.

What are the key properties of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide?

N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 1986.25 g/mol, XLogP of 17.15, 35 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)methanediamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-2-ylprop-2-ynyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-pyridin-3-ylprop-2-ynyl)quinoxalin-6-amine;2-[4-[7-[3,5-dimethoxy-N-[3-(propan-2-ylamino)propyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 159425302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).