4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate

C103H98F15N43O3 — CID 159168857

About 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate

4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 159168857) has the molecular formula C103H98F15N43O3 and a molecular weight of 2271.18 g/mol. Its IUPAC name is 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate
• PubChem CID: 159168857
• Molecular Formula: C103H98F15N43O3
• Molecular Weight: 2271.18 g/mol
• Exact Mass: 2269.86
• IUPAC Name: 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate
• SMILES: CC(Nc1ncnc(Nc2cc(-c3ccccn3)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(-c3ccco3)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(C(C)(C)C)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(C(F)(F)F)[nH]n2)n1)c1ccc(F)cc1F.CCOC(=O)c1cc(Nc2ncnc(NC(C)c3ccc(F)cc3F)n2)n[nH]1.CCc1cc(Nc2ncnc(NC(C)c3ccc(F)cc3F)n2)n[nH]1
• InChI: InChI=1S/C19H16F2N8.C18H15F2N7O.C18H21F2N7.C17H17F2N7O2.C16H17F2N7.C15H12F5N7/c1-11(13-6-5-12(20)8-14(13)21)25-18-23-10-24-19(27-18)26-17-9-16(28-29-17)15-4-2-3-7-22-15;1-10(12-5-4-11(19)7-13(12)20)23-17-21-9-22-18(25-17)24-16-8-14(26-27-16)15-3-2-6-28-15;1-10(12-6-5-11(19)7-13(12)20)23-16-21-9-22-17(25-16)24-15-8-14(26-27-15)18(2,3)4;1-3-28-15(27)13-7-14(26-25-13)23-17-21-8-20-16(24-17)22-9(2)11-5-4-10(18)6-12(11)19;1-3-11-7-14(25-24-11)22-16-20-8-19-15(23-16)21-9(2)12-5-4-10(17)6-13(12)18;1-7(9-3-2-8(16)4-10(9)17)23-13-21-6-22-14(25-13)24-12-5-11(26-27-12)15(18,19)20/h2-11H,1H3,(H3,23,24,25,26,27,28,29);2-10H,1H3,(H3,21,22,23,24,25,26,27);5-10H,1-4H3,(H3,21,22,23,24,25,26,27);4-9H,3H2,1-2H3,(H3,20,21,22,23,24,25,26);4-9H,3H2,1-2H3,(H3,19,20,21,22,23,24,25);2-7H,1H3,(H3,21,22,23,24,25,26,27)
• InChIKey: KLKUJTUSHBZIEC-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 600.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.18
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate?

The IUPAC name of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate (CID 159168857) is 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate.

What is the SMILES notation for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate?

The canonical SMILES for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate is CC(Nc1ncnc(Nc2cc(-c3ccccn3)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(-c3ccco3)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(C(C)(C)C)[nH]n2)n1)c1ccc(F)cc1F.CC(Nc1ncnc(Nc2cc(C(F)(F)F)[nH]n2)n1)c1ccc(F)cc1F.CCOC(=O)c1cc(Nc2ncnc(NC(C)c3ccc(F)cc3F)n2)n[nH]1.CCc1cc(Nc2ncnc(NC(C)c3ccc(F)cc3F)n2)n[nH]1.

What is the InChIKey of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate?

The InChIKey is KLKUJTUSHBZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8.C18H15F2N7O.C18H21F2N7.C17H17F2N7O2.C16H17F2N7.C15H12F5N7/c1-11(13-6-5-12(20)8-14(13)21)25-18-23-10-24-19(27-18)26-17-9-16(28-29-17)15-4-2-3-7-22-15;1-10(12-5-4-11(19)7-13(12)20)23-17-21-9-22-18(25-17)24-16-8-14(26-27-16)15-3-2-6-28-15;1-10(12-6-5-11(19)7-13(12)20)23-16-21-9-22-17(25-16)24-15-8-14(26-27-15)18(2,3)4;1-3-28-15(27)13-7-14(26-25-13)23-17-21-8-20-16(24-17)22-9(2)11-5-4-10(18)6-12(11)19;1-3-11-7-14(25-24-11)22-16-20-8-19-15(23-16)21-9(2)12-5-4-10(17)6-13(12)18;1-7(9-3-2-8(16)4-10(9)17)23-13-21-6-22-14(25-13)24-12-5-11(26-27-12)15(18,19)20/h2-11H,1H3,(H3,23,24,25,26,27,28,29);2-10H,1H3,(H3,21,22,23,24,25,26,27);5-10H,1-4H3,(H3,21,22,23,24,25,26,27);4-9H,3H2,1-2H3,(H3,20,21,22,23,24,25,26);4-9H,3H2,1-2H3,(H3,19,20,21,22,23,24,25);2-7H,1H3,(H3,21,22,23,24,25,26,27).

What are the key properties of 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate?

4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 2271.18 g/mol, XLogP of 22.11, 35 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(2,4-difluorophenyl)ethyl]-4-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine;ethyl 3-[[4-[1-(2,4-difluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 159168857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).