1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C184H284N42O13S — CID 161031109

IUPAC1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCOCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCOCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)CC(=O)O)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
InChIInChI=1S/C34H49N7O2S.C31H49N7O3.C31H49N7O2.C30H47N7O2.C29H43N7O3.C29H47N7O/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;1-25-21-29(37-15-17-38(18-16-37)30(39)24-41-20-19-40-2)36-31(35-25)34-23-27-11-9-26(10-12-27)22-32-13-6-14-33-28-7-4-3-5-8-28;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;1-24-21-28(36-16-18-37(19-17-36)29(38)13-20-39-2)35-30(34-24)33-23-26-11-9-25(10-12-26)22-31-14-6-15-32-27-7-4-3-5-8-27;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;1-24-21-28(36-17-15-35(16-18-36)19-20-37-2)34-29(33-24)32-23-26-11-9-25(10-12-26)22-30-13-6-14-31-27-7-4-3-5-8-27/h5,9-13,22-23,30,35-36H,2-4,6-8,14-21,24-26H2,1H3,(H,37,38,39);9-12,21,28,32-33H,3-8,13-20,22-24H2,1-2H3,(H,34,35,36);10-13,20,24,28,32-33H,4-9,14-19,21-23H2,1-3H3,(H,34,35,36);9-12,21,27,31-32H,3-8,13-20,22-23H2,1-2H3,(H,33,34,35);8-11,18,25,30-31H,2-7,12-17,19-21H2,1H3,(H,38,39)(H,32,33,34);9-12,21,27,30-31H,3-8,13-20,22-23H2,1-2H3,(H,32,33,34)
InChIKeyTZPXXXMFDRUANJ-UHFFFAOYSA-N
MW3324.64 g/mol
LogP21.73
Rot. Bonds87

About 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 161031109) has the molecular formula C184H284N42O13S and a molecular weight of 3324.64 g/mol. Its IUPAC name is 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound Name1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
PubChem CID161031109
Molecular FormulaC184H284N42O13S
Molecular Weight3324.64 g/mol
Exact Mass3322.26
IUPAC Name1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCOCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCOCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)CC(=O)O)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
InChIInChI=1S/C34H49N7O2S.C31H49N7O3.C31H49N7O2.C30H47N7O2.C29H43N7O3.C29H47N7O/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;1-25-21-29(37-15-17-38(18-16-37)30(39)24-41-20-19-40-2)36-31(35-25)34-23-27-11-9-26(10-12-27)22-32-13-6-14-33-28-7-4-3-5-8-28;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;1-24-21-28(36-16-18-37(19-17-36)29(38)13-20-39-2)35-30(34-24)33-23-26-11-9-25(10-12-26)22-31-14-6-15-32-27-7-4-3-5-8-27;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;1-24-21-28(36-17-15-35(16-18-36)19-20-37-2)34-29(33-24)32-23-26-11-9-25(10-12-26)22-30-13-6-14-31-27-7-4-3-5-8-27/h5,9-13,22-23,30,35-36H,2-4,6-8,14-21,24-26H2,1H3,(H,37,38,39);9-12,21,28,32-33H,3-8,13-20,22-24H2,1-2H3,(H,34,35,36);10-13,20,24,28,32-33H,4-9,14-19,21-23H2,1-3H3,(H,34,35,36);9-12,21,27,31-32H,3-8,13-20,22-23H2,1-2H3,(H,33,34,35);8-11,18,25,30-31H,2-7,12-17,19-21H2,1H3,(H,38,39)(H,32,33,34);9-12,21,27,30-31H,3-8,13-20,22-23H2,1-2H3,(H,32,33,34)
InChIKeyTZPXXXMFDRUANJ-UHFFFAOYSA-N
XLogP21.73
TPSA588.13 Ų
H-Bond Donors19
H-Bond Acceptors50
Rotatable Bonds87
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003324.64
LogP ≤ 521.73
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine with MolForge

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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-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 161031109) is 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is COCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCOCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)CC(=O)O)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-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is TZPXXXMFDRUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O2S.C31H49N7O3.C31H49N7O2.C30H47N7O2.C29H43N7O3.C29H47N7O/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;1-25-21-29(37-15-17-38(18-16-37)30(39)24-41-20-19-40-2)36-31(35-25)34-23-27-11-9-26(10-12-27)22-32-13-6-14-33-28-7-4-3-5-8-28;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;1-24-21-28(36-16-18-37(19-17-36)29(38)13-20-39-2)35-30(34-24)33-23-26-11-9-25(10-12-26)22-31-14-6-15-32-27-7-4-3-5-8-27;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;1-24-21-28(36-17-15-35(16-18-36)19-20-37-2)34-29(33-24)32-23-26-11-9-25(10-12-26)22-30-13-6-14-31-27-7-4-3-5-8-27/h5,9-13,22-23,30,35-36H,2-4,6-8,14-21,24-26H2,1H3,(H,37,38,39);9-12,21,28,32-33H,3-8,13-20,22-24H2,1-2H3,(H,34,35,36);10-13,20,24,28,32-33H,4-9,14-19,21-23H2,1-3H3,(H,34,35,36);9-12,21,27,31-32H,3-8,13-20,22-23H2,1-2H3,(H,33,34,35);8-11,18,25,30-31H,2-7,12-17,19-21H2,1H3,(H,38,39)(H,32,33,34);9-12,21,27,30-31H,3-8,13-20,22-23H2,1-2H3,(H,32,33,34).
What are the key properties of 1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 3324.64 g/mol, XLogP of 21.73, 87 rotatable bonds, 19 hydrogen bond donors, and 50 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-(2-methoxyethoxy)ethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methoxypropan-1-one;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;N'-cyclohexyl-N-[[4-[[[4-[4-(2-methoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 161031109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).