4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C102H125FN18O4 — CID 157061495

IUPAC4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H34N4O.C26H31FN4O.C25H30N4O.C24H30N6O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t23-;18-,19+;19-;/m110./s1
InChIKeyABJPRUOELYOPJS-COMZVQCSSA-N
MW1686.24 g/mol
LogP14.86
Rot. Bonds32

About 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157061495) has the molecular formula C102H125FN18O4 and a molecular weight of 1686.24 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157061495
Molecular FormulaC102H125FN18O4
Molecular Weight1686.24 g/mol
Exact Mass1685.01
IUPAC Name4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H34N4O.C26H31FN4O.C25H30N4O.C24H30N6O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t23-;18-,19+;19-;/m110./s1
InChIKeyABJPRUOELYOPJS-COMZVQCSSA-N
XLogP14.86
TPSA283.17 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.24
LogP ≤ 514.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

US11453683, Example 139
CID 156124829
US11453683, Example 102
CID 156124914
US11453683, Example 106
CID 156124917
US11453683, Example 6
CID 156124935
US11453683, Example 4
CID 156124994
US11453683, Example 7
CID 156125083
US11453683, Example 87
CID 156125397
US11453683, Example 30
CID 165162951
3-[[[6-[5-(4-Fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
CID 24863799
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157061495) is 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@@H]1CCNC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.NCC1CNCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is ABJPRUOELYOPJS-COMZVQCSSA-N. The full InChI is InChI=1S/C27H34N4O.C26H31FN4O.C25H30N4O.C24H30N6O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20;1-19-17-26-13-14-29(19)18-21-7-2-8-22(15-21)24-11-12-27-25(28-24)10-4-6-20-5-3-9-23(30)16-20;25-15-21-16-26-12-13-30(21)17-19-2-1-3-20(14-19)23-9-11-28-24(29-23)27-10-8-18-4-6-22(31)7-5-18/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3;2-3,5,7-9,11-12,15-16,19,26,30H,4,6,10,13-14,17-18H2,1H3;1-7,9,11,14,21,26,31H,8,10,12-13,15-17,25H2,(H,27,28,29)/t23-;18-,19+;19-;/m110./s1.
What are the key properties of 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1686.24 g/mol, XLogP of 14.86, 32 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157061495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).