1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide

C83H91N23O4S3 — CID 159390495

About 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide

1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 159390495) has the molecular formula C83H91N23O4S3 and a molecular weight of 1571.00 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 159390495
• Molecular Formula: C83H91N23O4S3
• Molecular Weight: 1571.00 g/mol
• Exact Mass: 1569.68
• IUPAC Name: 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• SMILES: CN1CCN(C2=NC(Sc3cccc(NC(=O)C4CC4)c3)N=C(NC3=NCC(c4ccccc4)=C3)N2)CC1.CN1CCN(c2nc(NC3=NCC(c4ccccc4)=C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(Sc3cccc(NC(=O)C4CC4)c3)n2)CC1
• InChI: InChI=1S/C29H31N7OS.C28H32N8OS.C26H28N8O2S/c1-35-13-15-36(16-14-35)28-32-27(31-26-18-23(19-30-26)21-5-3-2-4-6-21)33-29(34-28)38-24-11-7-20(8-12-24)17-25(37)22-9-10-22;1-35-12-14-36(15-13-35)27-32-26(31-24-16-21(18-29-24)19-6-3-2-4-7-19)33-28(34-27)38-23-9-5-8-22(17-23)30-25(37)20-10-11-20;1-33-9-11-34(12-10-33)25-30-24(29-22-14-18(16-27-22)21-6-3-13-36-21)31-26(32-25)37-20-5-2-4-19(15-20)28-23(35)17-7-8-17/h2-8,11-12,18,22H,9-10,13-17,19H2,1H3,(H,30,31,32,33,34);2-9,16-17,20,28H,10-15,18H2,1H3,(H,30,37)(H2,29,31,32,33,34);2-6,13-15,17H,7-12,16H2,1H3,(H,28,35)(H,27,29,30,31,32)
• InChIKey: LMAXPJOFTARPNL-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 295.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.00
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 159390495) is 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide is CN1CCN(C2=NC(Sc3cccc(NC(=O)C4CC4)c3)N=C(NC3=NCC(c4ccccc4)=C3)N2)CC1.CN1CCN(c2nc(NC3=NCC(c4ccccc4)=C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(Sc3cccc(NC(=O)C4CC4)c3)n2)CC1.

What is the InChIKey of 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The InChIKey is LMAXPJOFTARPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS.C28H32N8OS.C26H28N8O2S/c1-35-13-15-36(16-14-35)28-32-27(31-26-18-23(19-30-26)21-5-3-2-4-6-21)33-29(34-28)38-24-11-7-20(8-12-24)17-25(37)22-9-10-22;1-35-12-14-36(15-13-35)27-32-26(31-24-16-21(18-29-24)19-6-3-2-4-7-19)33-28(34-27)38-23-9-5-8-22(17-23)30-25(37)20-10-11-20;1-33-9-11-34(12-10-33)25-30-24(29-22-14-18(16-27-22)21-6-3-13-36-21)31-26(32-25)37-20-5-2-4-19(15-20)28-23(35)17-7-8-17/h2-8,11-12,18,22H,9-10,13-17,19H2,1H3,(H,30,31,32,33,34);2-9,16-17,20,28H,10-15,18H2,1H3,(H,30,37)(H2,29,31,32,33,34);2-6,13-15,17H,7-12,16H2,1H3,(H,28,35)(H,27,29,30,31,32).

What are the key properties of 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 1571.00 g/mol, XLogP of 10.89, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;N-[3-[[4-[[3-(furan-2-yl)-2H-pyrrol-5-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide;N-[3-[[2-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,4-dihydro-1,3,5-triazin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 159390495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).