ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine

C116H137F5N40O4S — CID 158499921

About ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine

ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 158499921) has the molecular formula C116H137F5N40O4S and a molecular weight of 2282.70 g/mol. Its IUPAC name is ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 158499921
• Molecular Formula: C116H137F5N40O4S
• Molecular Weight: 2282.70 g/mol
• Exact Mass: 2281.14
• IUPAC Name: ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine
• SMILES: CC(Nc1nc(NC2=NCC(c3cccs3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.CC1=CC(Nc2nc(NC(C)c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)=NC1.CCOC(=O)C1=CC(Nc2nc(NC(C)c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)=NC1.C[C@@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.C[C@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1
• InChI: InChI=1S/2C24H27FN8O.C24H27FN8S.C23H29FN8O2.C21H27FN8/c3*1-16(17-5-7-19(25)8-6-17)27-22-29-23(31-24(30-22)33-11-9-32(2)10-12-33)28-21-14-18(15-26-21)20-4-3-13-34-20;1-4-34-20(33)17-13-19(25-14-17)27-22-28-21(26-15(2)16-5-7-18(24)8-6-16)29-23(30-22)32-11-9-31(3)10-12-32;1-14-12-18(23-13-14)25-20-26-19(24-15(2)16-4-6-17(22)7-5-16)27-21(28-20)30-10-8-29(3)9-11-30/h3*3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,28,29,30,31);5-8,13,15H,4,9-12,14H2,1-3H3,(H2,25,26,27,28,29,30);4-7,12,15H,8-11,13H2,1-3H3,(H2,23,24,25,26,27,28)/t2*16-;;;/m10.../s1
• InChIKey: HJTMDXKXQGGZEH-UVEUQFPUSA-N
• XLogP: 15.73
• TPSA: 460.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.70
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine (CID 158499921) is ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(NC2=NCC(c3cccs3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.CC1=CC(Nc2nc(NC(C)c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)=NC1.CCOC(=O)C1=CC(Nc2nc(NC(C)c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)=NC1.C[C@@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.C[C@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.

What is the InChIKey of ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine?

The InChIKey is HJTMDXKXQGGZEH-UVEUQFPUSA-N. The full InChI is InChI=1S/2C24H27FN8O.C24H27FN8S.C23H29FN8O2.C21H27FN8/c3*1-16(17-5-7-19(25)8-6-17)27-22-29-23(31-24(30-22)33-11-9-32(2)10-12-33)28-21-14-18(15-26-21)20-4-3-13-34-20;1-4-34-20(33)17-13-19(25-14-17)27-22-28-21(26-15(2)16-5-7-18(24)8-6-16)29-23(30-22)32-11-9-31(3)10-12-32;1-14-12-18(23-13-14)25-20-26-19(24-15(2)16-4-6-17(22)7-5-16)27-21(28-20)30-10-8-29(3)9-11-30/h3*3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,28,29,30,31);5-8,13,15H,4,9-12,14H2,1-3H3,(H2,25,26,27,28,29,30);4-7,12,15H,8-11,13H2,1-3H3,(H2,23,24,25,26,27,28)/t2*16-;;;/m10.../s1.

What are the key properties of ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine?

ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 2282.70 g/mol, XLogP of 15.73, 30 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-[1-(4-fluorophenyl)ethylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2H-pyrrole-3-carboxylate;2-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-methyl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158499921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).