tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane

C103H172N24O17S2 — CID 159162752

About tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane

tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane (PubChem CID 159162752) has the molecular formula C103H172N24O17S2 and a molecular weight of 2082.79 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane
• PubChem CID: 159162752
• Molecular Formula: C103H172N24O17S2
• Molecular Weight: 2082.79 g/mol
• Exact Mass: 2081.28
• IUPAC Name: tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane
• SMILES: C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(CCO)CC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(CCOSOOO)CC3)n2)cc1.Nc1cc(N2CCN(CCOSOOO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C37H60N8O8S.C37H60N8O5.C27H44N8O4S.2CH4/c1-36(2,3)50-34(46)44(17-10-18-45(30-11-8-7-9-12-30)35(47)51-37(4,5)6)27-29-15-13-28(14-16-29)26-39-33-40-31(38)25-32(41-33)43-21-19-42(20-22-43)23-24-49-54-53-52-48;1-36(2,3)49-34(47)44(17-10-18-45(30-11-8-7-9-12-30)35(48)50-37(4,5)6)27-29-15-13-28(14-16-29)26-39-33-40-31(38)25-32(41-33)43-21-19-42(20-22-43)23-24-46;28-25-19-26(35-15-13-34(14-16-35)17-18-37-40-39-38-36)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24;;/h13-16,25,30,48H,7-12,17-24,26-27H2,1-6H3,(H3,38,39,40,41);13-16,25,30,46H,7-12,17-24,26-27H2,1-6H3,(H3,38,39,40,41);7-10,19,24,29-30,36H,1-6,11-18,20-21H2,(H3,28,31,32,33);2*1H4
• InChIKey: KKRXDFSXVLLLBS-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 469.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 47
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.79
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane?

The IUPAC name of tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane (CID 159162752) is tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane.

What is the SMILES notation for tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane?

The canonical SMILES for tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane is C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(CCO)CC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(CCOSOOO)CC3)n2)cc1.Nc1cc(N2CCN(CCOSOOO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane?

The InChIKey is KKRXDFSXVLLLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N8O8S.C37H60N8O5.C27H44N8O4S.2CH4/c1-36(2,3)50-34(46)44(17-10-18-45(30-11-8-7-9-12-30)35(47)51-37(4,5)6)27-29-15-13-28(14-16-29)26-39-33-40-31(38)25-32(41-33)43-21-19-42(20-22-43)23-24-49-54-53-52-48;1-36(2,3)49-34(47)44(17-10-18-45(30-11-8-7-9-12-30)35(48)50-37(4,5)6)27-29-15-13-28(14-16-29)26-39-33-40-31(38)25-32(41-33)43-21-19-42(20-22-43)23-24-46;28-25-19-26(35-15-13-34(14-16-35)17-18-37-40-39-38-36)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24;;/h13-16,25,30,48H,7-12,17-24,26-27H2,1-6H3,(H3,38,39,40,41);13-16,25,30,46H,7-12,17-24,26-27H2,1-6H3,(H3,38,39,40,41);7-10,19,24,29-30,36H,1-6,11-18,20-21H2,(H3,28,31,32,33);2*1H4.

What are the key properties of tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane?

tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane has a molecular weight of 2082.79 g/mol, XLogP of 16.44, 47 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[4-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[[4-amino-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-[2-(trioxidanylsulfanyloxy)ethyl]piperazin-1-yl]pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 159162752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).