1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C157H239F6N39O4 — CID 159211437

About 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 159211437) has the molecular formula C157H239F6N39O4 and a molecular weight of 2850.90 g/mol. Its IUPAC name is 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• PubChem CID: 159211437
• Molecular Formula: C157H239F6N39O4
• Molecular Weight: 2850.90 g/mol
• Exact Mass: 2848.96
• IUPAC Name: 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
• SMILES: CC(C)=CCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)CCC3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=C(Nc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C(F)(F)F
• InChI: InChI=1S/C35H52N8O.C33H52N8O.C31H50N8.C29H38F6N8O2.C29H47N7/c36-33-26-34(43-23-21-42(22-24-43)20-7-8-25-44-32-12-5-2-6-13-32)41-35(40-33)39-28-30-16-14-29(15-17-30)27-37-18-9-19-38-31-10-3-1-4-11-31;34-30-23-31(40-19-21-41(22-20-40)32(42)16-15-26-7-4-5-8-26)39-33(38-30)37-25-28-13-11-27(12-14-28)24-35-17-6-18-36-29-9-2-1-3-10-29;1-25(2)8-6-17-38-18-20-39(21-19-38)30-22-29(32)36-31(37-30)35-24-27-13-11-26(12-14-27)23-33-15-7-16-34-28-9-4-3-5-10-28;30-28(31,32)25(44)39-23-17-24(42-13-15-43(16-14-42)26(45)29(33,34)35)41-27(40-23)38-19-21-9-7-20(8-10-21)18-36-11-4-12-37-22-5-2-1-3-6-22;1-23(2)35-16-18-36(19-17-35)28-20-24(3)33-29(34-28)32-22-26-12-10-25(11-13-26)21-30-14-7-15-31-27-8-5-4-6-9-27/h2,5-6,12-17,26,31,37-38H,1,3-4,7-11,18-25,27-28H2,(H3,36,39,40,41);11-14,23,26,29,35-36H,1-10,15-22,24-25H2,(H3,34,37,38,39);8,11-14,22,28,33-34H,3-7,9-10,15-21,23-24H2,1-2H3,(H3,32,35,36,37);7-10,17,22,36-37H,1-6,11-16,18-19H2,(H2,38,39,40,41,44);10-13,20,23,27,30-31H,4-9,14-19,21-22H2,1-3H3,(H,32,33,34)
• InChIKey: KQNROOFWKZNUJY-UHFFFAOYSA-N
• XLogP: 22.83
• TPSA: 492.28 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 40
• Rotatable Bonds: 69
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2850.90
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The IUPAC name of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 159211437) is 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CC(C)=CCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)CCC3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCCCOc3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=C(Nc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C(F)(F)F.

What is the InChIKey of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

The InChIKey is KQNROOFWKZNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N8O.C33H52N8O.C31H50N8.C29H38F6N8O2.C29H47N7/c36-33-26-34(43-23-21-42(22-24-43)20-7-8-25-44-32-12-5-2-6-13-32)41-35(40-33)39-28-30-16-14-29(15-17-30)27-37-18-9-19-38-31-10-3-1-4-11-31;34-30-23-31(40-19-21-41(22-20-40)32(42)16-15-26-7-4-5-8-26)39-33(38-30)37-25-28-13-11-27(12-14-28)24-35-17-6-18-36-29-9-2-1-3-10-29;1-25(2)8-6-17-38-18-20-39(21-19-38)30-22-29(32)36-31(37-30)35-24-27-13-11-26(12-14-27)23-33-15-7-16-34-28-9-4-3-5-10-28;30-28(31,32)25(44)39-23-17-24(42-13-15-43(16-14-42)26(45)29(33,34)35)41-27(40-23)38-19-21-9-7-20(8-10-21)18-36-11-4-12-37-22-5-2-1-3-6-22;1-23(2)35-16-18-36(19-17-35)28-20-24(3)33-29(34-28)32-22-26-12-10-25(11-13-26)21-30-14-7-15-31-27-8-5-4-6-9-27/h2,5-6,12-17,26,31,37-38H,1,3-4,7-11,18-25,27-28H2,(H3,36,39,40,41);11-14,23,26,29,35-36H,1-10,15-22,24-25H2,(H3,34,37,38,39);8,11-14,22,28,33-34H,3-7,9-10,15-21,23-24H2,1-2H3,(H3,32,35,36,37);7-10,17,22,36-37H,1-6,11-16,18-19H2,(H2,38,39,40,41,44);10-13,20,23,27,30-31H,4-9,14-19,21-22H2,1-3H3,(H,32,33,34).

What are the key properties of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?

1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 2850.90 g/mol, XLogP of 22.83, 69 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one;N-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrimidin-4-yl]-2,2,2-trifluoroacetamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-methylpent-3-enyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(4-phenoxybutyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 159211437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).