6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C188H303Cl2N45O4 — CID 159790520

IUPAC6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(C)CNc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C1=CCCCC1.CCOCCNc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CCN3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.OCCN1CCN(c2cc(NCCC3=CCCCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C35H59N9O2.C35H56N8O.C32H52N8.C31H52N8O.C30H45ClN6.C25H39ClN6/c1-2-45-24-15-38-33-27-34(44-20-18-42(19-21-44)16-17-43-22-25-46-26-23-43)41-35(40-33)39-29-31-11-9-30(10-12-31)28-36-13-6-14-37-32-7-4-3-5-8-32;44-25-24-42-20-22-43(23-21-42)34-26-33(38-19-16-29-8-3-1-4-9-29)40-35(41-34)39-28-31-14-12-30(13-15-31)27-36-17-7-18-37-32-10-5-2-6-11-32;1-27-24-31(40-22-20-39(21-23-40)19-18-38-16-5-6-17-38)37-32(36-27)35-26-29-12-10-28(11-13-29)25-33-14-7-15-34-30-8-3-2-4-9-30;1-25(2)22-34-29-21-30(39-17-15-38(16-18-39)19-20-40)37-31(36-29)35-24-27-11-9-26(10-12-27)23-32-13-6-14-33-28-7-4-3-5-8-28;1-23(26-9-4-2-5-10-26)20-34-29-19-28(31)36-30(37-29)35-22-25-15-13-24(14-16-25)21-32-17-8-18-33-27-11-6-3-7-12-27;1-19(2)16-29-24-15-23(26)31-25(32-24)30-18-21-11-9-20(10-12-21)17-27-13-6-14-28-22-7-4-3-5-8-22/h9-12,27,32,36-37H,2-8,13-26,28-29H2,1H3,(H2,38,39,40,41);8,12-15,26,32,36-37,44H,1-7,9-11,16-25,27-28H2,(H2,38,39,40,41);10-13,24,30,33-34H,2-9,14-23,25-26H2,1H3,(H,35,36,37);9-12,21,25,28,32-33,40H,3-8,13-20,22-24H2,1-2H3,(H2,34,35,36,37);9,13-16,19,23,27,32-33H,2-8,10-12,17-18,20-22H2,1H3,(H2,34,35,36,37);9-12,15,19,22,27-28H,3-8,13-14,16-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyNIMNLFSNIXTLQF-UHFFFAOYSA-N
MW3328.71 g/mol
LogP27.90
Rot. Bonds93

About 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 159790520) has the molecular formula C188H303Cl2N45O4 and a molecular weight of 3328.71 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
PubChem CID159790520
Molecular FormulaC188H303Cl2N45O4
Molecular Weight3328.71 g/mol
Exact Mass3325.43
IUPAC Name6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(C)CNc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C1=CCCCC1.CCOCCNc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CCN3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.OCCN1CCN(c2cc(NCCC3=CCCCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C35H59N9O2.C35H56N8O.C32H52N8.C31H52N8O.C30H45ClN6.C25H39ClN6/c1-2-45-24-15-38-33-27-34(44-20-18-42(19-21-44)16-17-43-22-25-46-26-23-43)41-35(40-33)39-29-31-11-9-30(10-12-31)28-36-13-6-14-37-32-7-4-3-5-8-32;44-25-24-42-20-22-43(23-21-42)34-26-33(38-19-16-29-8-3-1-4-9-29)40-35(41-34)39-28-31-14-12-30(13-15-31)27-36-17-7-18-37-32-10-5-2-6-11-32;1-27-24-31(40-22-20-39(21-23-40)19-18-38-16-5-6-17-38)37-32(36-27)35-26-29-12-10-28(11-13-29)25-33-14-7-15-34-30-8-3-2-4-9-30;1-25(2)22-34-29-21-30(39-17-15-38(16-18-39)19-20-40)37-31(36-29)35-24-27-11-9-26(10-12-27)23-32-13-6-14-33-28-7-4-3-5-8-28;1-23(26-9-4-2-5-10-26)20-34-29-19-28(31)36-30(37-29)35-22-25-15-13-24(14-16-25)21-32-17-8-18-33-27-11-6-3-7-12-27;1-19(2)16-29-24-15-23(26)31-25(32-24)30-18-21-11-9-20(10-12-21)17-27-13-6-14-28-22-7-4-3-5-8-22/h9-12,27,32,36-37H,2-8,13-26,28-29H2,1H3,(H2,38,39,40,41);8,12-15,26,32,36-37,44H,1-7,9-11,16-25,27-28H2,(H2,38,39,40,41);10-13,24,30,33-34H,2-9,14-23,25-26H2,1H3,(H,35,36,37);9-12,21,25,28,32-33,40H,3-8,13-20,22-24H2,1-2H3,(H2,34,35,36,37);9,13-16,19,23,27,32-33H,2-8,10-12,17-18,20-22H2,1H3,(H2,34,35,36,37);9-12,15,19,22,27-28H,3-8,13-14,16-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyNIMNLFSNIXTLQF-UHFFFAOYSA-N
XLogP27.90
TPSA522.69 Ų
H-Bond Donors25
H-Bond Acceptors49
Rotatable Bonds93
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003328.71
LogP ≤ 527.90
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-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 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 159790520) is 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CC(C)CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(C)CNc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CC(CNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)C1=CCCCC1.CCOCCNc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(CCN3CCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.OCCN1CCN(c2cc(NCCC3=CCCCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.
What is the InChIKey of 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is NIMNLFSNIXTLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N9O2.C35H56N8O.C32H52N8.C31H52N8O.C30H45ClN6.C25H39ClN6/c1-2-45-24-15-38-33-27-34(44-20-18-42(19-21-44)16-17-43-22-25-46-26-23-43)41-35(40-33)39-29-31-11-9-30(10-12-31)28-36-13-6-14-37-32-7-4-3-5-8-32;44-25-24-42-20-22-43(23-21-42)34-26-33(38-19-16-29-8-3-1-4-9-29)40-35(41-34)39-28-31-14-12-30(13-15-31)27-36-17-7-18-37-32-10-5-2-6-11-32;1-27-24-31(40-22-20-39(21-23-40)19-18-38-16-5-6-17-38)37-32(36-27)35-26-29-12-10-28(11-13-29)25-33-14-7-15-34-30-8-3-2-4-9-30;1-25(2)22-34-29-21-30(39-17-15-38(16-18-39)19-20-40)37-31(36-29)35-24-27-11-9-26(10-12-27)23-32-13-6-14-33-28-7-4-3-5-8-28;1-23(26-9-4-2-5-10-26)20-34-29-19-28(31)36-30(37-29)35-22-25-15-13-24(14-16-25)21-32-17-8-18-33-27-11-6-3-7-12-27;1-19(2)16-29-24-15-23(26)31-25(32-24)30-18-21-11-9-20(10-12-21)17-27-13-6-14-28-22-7-4-3-5-8-22/h9-12,27,32,36-37H,2-8,13-26,28-29H2,1H3,(H2,38,39,40,41);8,12-15,26,32,36-37,44H,1-7,9-11,16-25,27-28H2,(H2,38,39,40,41);10-13,24,30,33-34H,2-9,14-23,25-26H2,1H3,(H,35,36,37);9-12,21,25,28,32-33,40H,3-8,13-20,22-24H2,1-2H3,(H2,34,35,36,37);9,13-16,19,23,27,32-33H,2-8,10-12,17-18,20-22H2,1H3,(H2,34,35,36,37);9-12,15,19,22,27-28H,3-8,13-14,16-18H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 3328.71 g/mol, XLogP of 27.90, 93 rotatable bonds, 25 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(cyclohexen-1-yl)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine;2-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(2-ethoxyethyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 159790520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).