1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

C122H133N33O7S8 — CID 158685151

About 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (PubChem CID 158685151) has the molecular formula C122H133N33O7S8 and a molecular weight of 2430.17 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
• PubChem CID: 158685151
• Molecular Formula: C122H133N33O7S8
• Molecular Weight: 2430.17 g/mol
• Exact Mass: 2427.88
• IUPAC Name: 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
• SMILES: CC1=CC(Nc2nc(NCCCn3ccnc3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CC1=CC(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCC(CO)CC3)n2)=NC1.Cc1cnc(Nc2nc(NCCCn3ccnc3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(-c3ccccc3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCC(CO)CC3)n2)s1
• InChI: InChI=1S/C25H28N8OS.C25H30N6O2S.C24H26N8OS2.C24H28N6O2S2.C24H21N5OS2/c1-17-13-22(28-15-17)29-24-30-23(27-9-2-11-33-12-10-26-16-33)31-25(32-24)35-20-7-3-18(4-8-20)14-21(34)19-5-6-19;1-16-12-22(26-14-16)27-23-28-24(31-10-8-18(15-32)9-11-31)30-25(29-23)34-20-6-2-17(3-7-20)13-21(33)19-4-5-19;1-16-14-27-23(34-16)30-22-28-21(26-9-2-11-32-12-10-25-15-32)29-24(31-22)35-19-7-3-17(4-8-19)13-20(33)18-5-6-18;1-15-13-25-23(33-15)27-21-26-22(30-10-8-17(14-31)9-11-30)29-24(28-21)34-19-6-2-16(3-7-19)12-20(32)18-4-5-18;1-15-14-25-23(31-15)28-22-26-21(18-5-3-2-4-6-18)27-24(29-22)32-19-11-7-16(8-12-19)13-20(30)17-9-10-17/h3-4,7-8,10,12-13,16,19H,2,5-6,9,11,14-15H2,1H3,(H2,27,28,29,30,31,32);2-3,6-7,12,18-19,32H,4-5,8-11,13-15H2,1H3,(H,26,27,28,29,30);3-4,7-8,10,12,14-15,18H,2,5-6,9,11,13H2,1H3,(H2,26,27,28,29,30,31);2-3,6-7,13,17-18,31H,4-5,8-12,14H2,1H3,(H,25,26,27,28,29);2-8,11-12,14,17H,9-10,13H2,1H3,(H,25,26,27,28,29)
• InChIKey: IFQKTIPZRZFHKA-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 508.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 48
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.17
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (CID 158685151) is 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is CC1=CC(Nc2nc(NCCCn3ccnc3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CC1=CC(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCC(CO)CC3)n2)=NC1.Cc1cnc(Nc2nc(NCCCn3ccnc3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(-c3ccccc3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCC(CO)CC3)n2)s1.

What is the InChIKey of 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The InChIKey is IFQKTIPZRZFHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS.C25H30N6O2S.C24H26N8OS2.C24H28N6O2S2.C24H21N5OS2/c1-17-13-22(28-15-17)29-24-30-23(27-9-2-11-33-12-10-26-16-33)31-25(32-24)35-20-7-3-18(4-8-20)14-21(34)19-5-6-19;1-16-12-22(26-14-16)27-23-28-24(31-10-8-18(15-32)9-11-31)30-25(29-23)34-20-6-2-17(3-7-20)13-21(33)19-4-5-19;1-16-14-27-23(34-16)30-22-28-21(26-9-2-11-32-12-10-25-15-32)29-24(31-22)35-19-7-3-17(4-8-19)13-20(33)18-5-6-18;1-15-13-25-23(33-15)27-21-26-22(30-10-8-17(14-31)9-11-30)29-24(28-21)34-19-6-2-16(3-7-19)12-20(32)18-4-5-18;1-15-14-25-23(31-15)28-22-26-21(18-5-3-2-4-6-18)27-24(29-22)32-19-11-7-16(8-12-19)13-20(30)17-9-10-17/h3-4,7-8,10,12-13,16,19H,2,5-6,9,11,14-15H2,1H3,(H2,27,28,29,30,31,32);2-3,6-7,12,18-19,32H,4-5,8-11,13-15H2,1H3,(H,26,27,28,29,30);3-4,7-8,10,12,14-15,18H,2,5-6,9,11,13H2,1H3,(H2,26,27,28,29,30,31);2-3,6-7,13,17-18,31H,4-5,8-12,14H2,1H3,(H,25,26,27,28,29);2-8,11-12,14,17H,9-10,13H2,1H3,(H,25,26,27,28,29).

What are the key properties of 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone has a molecular weight of 2430.17 g/mol, XLogP of 22.27, 48 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[4-(hydroxymethyl)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-(3-imidazol-1-ylpropylamino)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is sourced from PubChem (CID 158685151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).