1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone

C152H229N35O12S — CID 157409104

About 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone

1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone (PubChem CID 157409104) has the molecular formula C152H229N35O12S and a molecular weight of 2770.80 g/mol. Its IUPAC name is 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone
• PubChem CID: 157409104
• Molecular Formula: C152H229N35O12S
• Molecular Weight: 2770.80 g/mol
• Exact Mass: 2768.81
• IUPAC Name: 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone
• SMILES: Cc1cc(N2CCN(C(=O)CC(=O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)CCC(=O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)CO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)COC(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)COCCc3cccs3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C34H49N7O2S.C31H49N7O2.C30H45N7O3.C29H43N7O3.C28H43N7O2/c1-27-23-32(40-17-19-41(20-18-40)33(42)26-43-21-14-31-9-5-22-44-31)39-34(38-27)37-25-29-12-10-28(11-13-29)24-35-15-6-16-36-30-7-3-2-4-8-30;1-24(2)40-23-30(39)38-18-16-37(17-19-38)29-20-25(3)35-31(36-29)34-22-27-12-10-26(11-13-27)21-32-14-7-15-33-28-8-5-4-6-9-28;1-23-20-27(36-16-18-37(19-17-36)28(38)12-13-29(39)40)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-26-6-3-2-4-7-26;1-22-18-26(35-14-16-36(17-15-35)27(37)19-28(38)39)34-29(33-22)32-21-24-10-8-23(9-11-24)20-30-12-5-13-31-25-6-3-2-4-7-25;1-22-18-26(34-14-16-35(17-15-34)27(37)21-36)33-28(32-22)31-20-24-10-8-23(9-11-24)19-29-12-5-13-30-25-6-3-2-4-7-25/h5,9-13,22-23,30,35-36H,2-4,6-8,14-21,24-26H2,1H3,(H,37,38,39);10-13,20,24,28,32-33H,4-9,14-19,21-23H2,1-3H3,(H,34,35,36);8-11,20,26,31-32H,2-7,12-19,21-22H2,1H3,(H,39,40)(H,33,34,35);8-11,18,25,30-31H,2-7,12-17,19-21H2,1H3,(H,38,39)(H,32,33,34);8-11,18,25,29-30,36H,2-7,12-17,19-21H2,1H3,(H,31,32,33)
• InChIKey: BOBLRMGUQQLDHD-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 540.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 41
• Rotatable Bonds: 69
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2770.80
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone?

The IUPAC name of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone (CID 157409104) is 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone.

What is the SMILES notation for 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone?

The canonical SMILES for 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone is Cc1cc(N2CCN(C(=O)CC(=O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)CCC(=O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)CO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)COC(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)COCCc3cccs3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone?

The InChIKey is BOBLRMGUQQLDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O2S.C31H49N7O2.C30H45N7O3.C29H43N7O3.C28H43N7O2/c1-27-23-32(40-17-19-41(20-18-40)33(42)26-43-21-14-31-9-5-22-44-31)39-34(38-27)37-25-29-12-10-28(11-13-29)24-35-15-6-16-36-30-7-3-2-4-8-30;1-24(2)40-23-30(39)38-18-16-37(17-19-38)29-20-25(3)35-31(36-29)34-22-27-12-10-26(11-13-27)21-32-14-7-15-33-28-8-5-4-6-9-28;1-23-20-27(36-16-18-37(19-17-36)28(38)12-13-29(39)40)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-26-6-3-2-4-7-26;1-22-18-26(35-14-16-36(17-15-35)27(37)19-28(38)39)34-29(33-22)32-21-24-10-8-23(9-11-24)20-30-12-5-13-31-25-6-3-2-4-7-25;1-22-18-26(34-14-16-35(17-15-34)27(37)21-36)33-28(32-22)31-20-24-10-8-23(9-11-24)19-29-12-5-13-30-25-6-3-2-4-7-25/h5,9-13,22-23,30,35-36H,2-4,6-8,14-21,24-26H2,1H3,(H,37,38,39);10-13,20,24,28,32-33H,4-9,14-19,21-23H2,1-3H3,(H,34,35,36);8-11,20,26,31-32H,2-7,12-19,21-22H2,1H3,(H,39,40)(H,33,34,35);8-11,18,25,30-31H,2-7,12-17,19-21H2,1H3,(H,38,39)(H,32,33,34);8-11,18,25,29-30,36H,2-7,12-17,19-21H2,1H3,(H,31,32,33).

What are the key properties of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone?

1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone has a molecular weight of 2770.80 g/mol, XLogP of 17.32, 69 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxyethanone;4-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid;3-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-propan-2-yloxyethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-thiophen-2-ylethoxy)ethanone is sourced from PubChem (CID 157409104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).