2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine

C159H270N48O9 — CID 158350470

IUPAC2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOCCN1CCN(c2cc(N)nc(NCCCNC3CCCCC3)n2)CC1.CCOCCN1CCN(c2cc(N)nc(NCc3cccc(CNCCCNC4CCCCC4)c3)n2)CC1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCNC3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCCCNC2CCCCC2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1
InChIInChI=1S/C31H51N9O.C29H48N8O2.C29H48N8O.C28H45N9O2.C21H39N7O2.C21H39N7O/c32-29-23-30(40-16-14-38(15-17-40)12-13-39-18-20-41-21-19-39)37-31(36-29)35-25-27-7-4-6-26(22-27)24-33-10-5-11-34-28-8-2-1-3-9-28;30-27-21-28(37-14-12-36(13-15-37)16-18-39-19-17-38)35-29(34-27)33-23-25-7-4-6-24(20-25)22-31-10-5-11-32-26-8-2-1-3-9-26;1-2-38-19-18-36-14-16-37(17-15-36)28-21-27(30)34-29(35-28)33-23-25-9-6-8-24(20-25)22-31-12-7-13-32-26-10-4-3-5-11-26;29-26-19-27(37-11-9-35(10-12-37)7-8-36-13-17-39-18-14-36)34-28(33-26)31-21-24-3-1-23(2-4-24)20-30-22-32-25-5-15-38-16-6-25;22-19-17-20(28-11-9-27(10-12-28)13-15-30-16-14-29)26-21(25-19)24-8-4-7-23-18-5-2-1-3-6-18;1-2-29-16-15-27-11-13-28(14-12-27)20-17-19(22)25-21(26-20)24-10-6-9-23-18-7-4-3-5-8-18/h4,6-7,22-23,28,33-34H,1-3,5,8-21,24-25H2,(H3,32,35,36,37);4,6-7,20-21,26,31-32,38H,1-3,5,8-19,22-23H2,(H3,30,33,34,35);6,8-9,20-21,26,31-32H,2-5,7,10-19,22-23H2,1H3,(H3,30,33,34,35);1-4,19,25,30,32H,5-18,20-22H2,(H3,29,31,33,34);17-18,23,29H,1-16H2,(H3,22,24,25,26);17-18,23H,2-16H2,1H3,(H3,22,24,25,26)
InChIKeyGSGFAWLDFLGQRL-UHFFFAOYSA-N
MW2998.24 g/mol
LogP11.76
Rot. Bonds80

About 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine

2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158350470) has the molecular formula C159H270N48O9 and a molecular weight of 2998.24 g/mol. Its IUPAC name is 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID158350470
Molecular FormulaC159H270N48O9
Molecular Weight2998.24 g/mol
Exact Mass2996.21
IUPAC Name2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOCCN1CCN(c2cc(N)nc(NCCCNC3CCCCC3)n2)CC1.CCOCCN1CCN(c2cc(N)nc(NCc3cccc(CNCCCNC4CCCCC4)c3)n2)CC1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCNC3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCCCNC2CCCCC2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1
InChIInChI=1S/C31H51N9O.C29H48N8O2.C29H48N8O.C28H45N9O2.C21H39N7O2.C21H39N7O/c32-29-23-30(40-16-14-38(15-17-40)12-13-39-18-20-41-21-19-39)37-31(36-29)35-25-27-7-4-6-26(22-27)24-33-10-5-11-34-28-8-2-1-3-9-28;30-27-21-28(37-14-12-36(13-15-37)16-18-39-19-17-38)35-29(34-27)33-23-25-7-4-6-24(20-25)22-31-10-5-11-32-26-8-2-1-3-9-26;1-2-38-19-18-36-14-16-37(17-15-36)28-21-27(30)34-29(35-28)33-23-25-9-6-8-24(20-25)22-31-12-7-13-32-26-10-4-3-5-11-26;29-26-19-27(37-11-9-35(10-12-37)7-8-36-13-17-39-18-14-36)34-28(33-26)31-21-24-3-1-23(2-4-24)20-30-22-32-25-5-15-38-16-6-25;22-19-17-20(28-11-9-27(10-12-28)13-15-30-16-14-29)26-21(25-19)24-8-4-7-23-18-5-2-1-3-6-18;1-2-29-16-15-27-11-13-28(14-12-27)20-17-19(22)25-21(26-20)24-10-6-9-23-18-7-4-3-5-8-18/h4,6-7,22-23,28,33-34H,1-3,5,8-21,24-25H2,(H3,32,35,36,37);4,6-7,20-21,26,31-32,38H,1-3,5,8-19,22-23H2,(H3,30,33,34,35);6,8-9,20-21,26,31-32H,2-5,7,10-19,22-23H2,1H3,(H3,30,33,34,35);1-4,19,25,30,32H,5-18,20-22H2,(H3,29,31,33,34);17-18,23,29H,1-16H2,(H3,22,24,25,26);17-18,23H,2-16H2,1H3,(H3,22,24,25,26)
InChIKeyGSGFAWLDFLGQRL-UHFFFAOYSA-N
XLogP11.76
TPSA653.71 Ų
H-Bond Donors24
H-Bond Acceptors57
Rotatable Bonds80
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002998.24
LogP ≤ 511.76
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-[[4-[[3-(Cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 15602980
2-[4-[2-[[4-[[3-(Cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 15603066
2-[4-[6-[Bis(2-methoxyethyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 15604049
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
CID 42629937
6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 57731234
2-[2-[4-[6-Amino-2-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
CID 57731241
2-[2-[4-[6-Amino-2-[[4-[[3-(propan-2-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
CID 57839880
2-[2-[4-[6-Amino-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
CID 57839881
2-[2-[4-[2-[[4-[[3-(Cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(2-ethoxyethylamino)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
CID 57839892
6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 57839900
2-[2-[4-[6-Amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
CID 57839902
2-[4-[2-[[4-[[3-(Cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 57840002

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine (CID 158350470) is 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine is CCOCCN1CCN(c2cc(N)nc(NCCCNC3CCCCC3)n2)CC1.CCOCCN1CCN(c2cc(N)nc(NCc3cccc(CNCCCNC4CCCCC4)c3)n2)CC1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCNC3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCCCNC2CCCCC2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1.
What is the InChIKey of 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GSGFAWLDFLGQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N9O.C29H48N8O2.C29H48N8O.C28H45N9O2.C21H39N7O2.C21H39N7O/c32-29-23-30(40-16-14-38(15-17-40)12-13-39-18-20-41-21-19-39)37-31(36-29)35-25-27-7-4-6-26(22-27)24-33-10-5-11-34-28-8-2-1-3-9-28;30-27-21-28(37-14-12-36(13-15-37)16-18-39-19-17-38)35-29(34-27)33-23-25-7-4-6-24(20-25)22-31-10-5-11-32-26-8-2-1-3-9-26;1-2-38-19-18-36-14-16-37(17-15-36)28-21-27(30)34-29(35-28)33-23-25-9-6-8-24(20-25)22-31-12-7-13-32-26-10-4-3-5-11-26;29-26-19-27(37-11-9-35(10-12-37)7-8-36-13-17-39-18-14-36)34-28(33-26)31-21-24-3-1-23(2-4-24)20-30-22-32-25-5-15-38-16-6-25;22-19-17-20(28-11-9-27(10-12-28)13-15-30-16-14-29)26-21(25-19)24-8-4-7-23-18-5-2-1-3-6-18;1-2-29-16-15-27-11-13-28(14-12-27)20-17-19(22)25-21(26-20)24-10-6-9-23-18-7-4-3-5-8-18/h4,6-7,22-23,28,33-34H,1-3,5,8-21,24-25H2,(H3,32,35,36,37);4,6-7,20-21,26,31-32,38H,1-3,5,8-19,22-23H2,(H3,30,33,34,35);6,8-9,20-21,26,31-32H,2-5,7,10-19,22-23H2,1H3,(H3,30,33,34,35);1-4,19,25,30,32H,5-18,20-22H2,(H3,29,31,33,34);17-18,23,29H,1-16H2,(H3,22,24,25,26);17-18,23H,2-16H2,1H3,(H3,22,24,25,26).
What are the key properties of 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine?
2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2998.24 g/mol, XLogP of 11.76, 80 rotatable bonds, 24 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[3-(cyclohexylamino)propylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[3-(cyclohexylamino)propyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[(oxan-4-ylamino)methylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158350470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).