4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C94H95F3N38O14 — CID 158017324

About 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 158017324) has the molecular formula C94H95F3N38O14 and a molecular weight of 2038.04 g/mol. Its IUPAC name is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

• Compound Name: 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
• PubChem CID: 158017324
• Molecular Formula: C94H95F3N38O14
• Molecular Weight: 2038.04 g/mol
• Exact Mass: 2036.78
• IUPAC Name: 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCN4CCNC4=O)n3)n[nH]2)cc1.COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCNC(C)=O)n3)n[nH]2)cc1.COc1cc(Nc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc(C(F)(F)F)c1.COc1ccc(CCNc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1OC.COc1ccc(CNc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1OC
• InChI: InChI=1S/C20H21N7O3.C19H21N9O3.C19H19N7O3.C18H14F3N7O2.C18H20N8O3/c1-28-16-6-5-13(10-17(16)29-2)7-8-21-19-22-12-23-20(25-19)24-18-11-14(26-27-18)15-4-3-9-30-15;1-31-16(29)13-4-2-12(3-5-13)14-10-15(27-26-14)24-18-23-11-22-17(25-18)20-6-8-28-9-7-21-19(28)30;1-27-15-6-5-12(8-16(15)28-2)10-20-18-21-11-22-19(24-18)23-17-9-13(25-26-17)14-4-3-7-29-14;1-29-12-6-10(18(19,20)21)5-11(7-12)24-16-22-9-23-17(26-16)25-15-8-13(27-28-15)14-3-2-4-30-14;1-11(27)19-7-8-20-17-21-10-22-18(24-17)23-15-9-14(25-26-15)12-3-5-13(6-4-12)16(28)29-2/h3-6,9-12H,7-8H2,1-2H3,(H3,21,22,23,24,25,26,27);2-5,10-11H,6-9H2,1H3,(H,21,30)(H3,20,22,23,24,25,26,27);3-9,11H,10H2,1-2H3,(H3,20,21,22,23,24,25,26);2-9H,1H3,(H3,22,23,24,25,26,27,28);3-6,9-10H,7-8H2,1-2H3,(H,19,27)(H3,20,21,22,23,24,25,26)
• InChIKey: FFQCENGIGGDGHH-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 656.66 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 44
• Rotatable Bonds: 39
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.04
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?

The IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 158017324) is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

What is the SMILES notation for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?

The canonical SMILES for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCN4CCNC4=O)n3)n[nH]2)cc1.COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCNC(C)=O)n3)n[nH]2)cc1.COc1cc(Nc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc(C(F)(F)F)c1.COc1ccc(CCNc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1OC.COc1ccc(CNc2ncnc(Nc3cc(-c4ccco4)[nH]n3)n2)cc1OC.

What is the InChIKey of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?

The InChIKey is FFQCENGIGGDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3.C19H21N9O3.C19H19N7O3.C18H14F3N7O2.C18H20N8O3/c1-28-16-6-5-13(10-17(16)29-2)7-8-21-19-22-12-23-20(25-19)24-18-11-14(26-27-18)15-4-3-9-30-15;1-31-16(29)13-4-2-12(3-5-13)14-10-15(27-26-14)24-18-23-11-22-17(25-18)20-6-8-28-9-7-21-19(28)30;1-27-15-6-5-12(8-16(15)28-2)10-20-18-21-11-22-19(24-18)23-17-9-13(25-26-17)14-4-3-7-29-14;1-29-12-6-10(18(19,20)21)5-11(7-12)24-16-22-9-23-17(26-16)25-15-8-13(27-28-15)14-3-2-4-30-14;1-11(27)19-7-8-20-17-21-10-22-18(24-17)23-15-9-14(25-26-15)12-3-5-13(6-4-12)16(28)29-2/h3-6,9-12H,7-8H2,1-2H3,(H3,21,22,23,24,25,26,27);2-5,10-11H,6-9H2,1H3,(H,21,30)(H3,20,22,23,24,25,26,27);3-9,11H,10H2,1-2H3,(H3,20,21,22,23,24,25,26);2-9H,1H3,(H3,22,23,24,25,26,27,28);3-6,9-10H,7-8H2,1-2H3,(H,19,27)(H3,20,21,22,23,24,25,26).

What are the key properties of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 2038.04 g/mol, XLogP of 13.44, 39 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-4-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;methyl 4-[3-[[4-(2-acetamidoethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate;methyl 4-[3-[[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 158017324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).