3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C48H57N11O2 — CID 139292885

IUPAC3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@H]1CNCC(C(CNc2nccc(-c3cccc(CN4CCNCC4CN)c3)n2)c2ccc(O)cc2)N1Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C48H57N11O2/c1-33-27-51-30-46(59(33)32-36-7-3-9-39(24-36)44-16-19-53-47(56-44)52-18-15-34-5-4-10-42(61)25-34)43(37-11-13-41(60)14-12-37)29-55-48-54-20-17-45(57-48)38-8-2-6-35(23-38)31-58-22-21-50-28-40(58)26-49/h2-14,16-17,19-20,23-25,33,40,43,46,50-51,60-61H,15,18,21-22,26-32,49H2,1H3,(H,52,53,56)(H,54,55,57)/t33-,40?,43?,46?/m0/s1
InChIKeyOXGPDQDUEXNERC-LRIKNEEVSA-N
MW820.06 g/mol
LogP5.46
Rot. Bonds16

About 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 139292885) has the molecular formula C48H57N11O2 and a molecular weight of 820.06 g/mol. Its IUPAC name is 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID139292885
Molecular FormulaC48H57N11O2
Molecular Weight820.06 g/mol
Exact Mass819.47
IUPAC Name3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@H]1CNCC(C(CNc2nccc(-c3cccc(CN4CCNCC4CN)c3)n2)c2ccc(O)cc2)N1Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C48H57N11O2/c1-33-27-51-30-46(59(33)32-36-7-3-9-39(24-36)44-16-19-53-47(56-44)52-18-15-34-5-4-10-42(61)25-34)43(37-11-13-41(60)14-12-37)29-55-48-54-20-17-45(57-48)38-8-2-6-35(23-38)31-58-22-21-50-28-40(58)26-49/h2-14,16-17,19-20,23-25,33,40,43,46,50-51,60-61H,15,18,21-22,26-32,49H2,1H3,(H,52,53,56)(H,54,55,57)/t33-,40?,43?,46?/m0/s1
InChIKeyOXGPDQDUEXNERC-LRIKNEEVSA-N
XLogP5.46
TPSA172.64 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500820.06
LogP ≤ 55.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 139292885) is 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is C[C@H]1CNCC(C(CNc2nccc(-c3cccc(CN4CCNCC4CN)c3)n2)c2ccc(O)cc2)N1Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is OXGPDQDUEXNERC-LRIKNEEVSA-N. The full InChI is InChI=1S/C48H57N11O2/c1-33-27-51-30-46(59(33)32-36-7-3-9-39(24-36)44-16-19-53-47(56-44)52-18-15-34-5-4-10-42(61)25-34)43(37-11-13-41(60)14-12-37)29-55-48-54-20-17-45(57-48)38-8-2-6-35(23-38)31-58-22-21-50-28-40(58)26-49/h2-14,16-17,19-20,23-25,33,40,43,46,50-51,60-61H,15,18,21-22,26-32,49H2,1H3,(H,52,53,56)(H,54,55,57)/t33-,40?,43?,46?/m0/s1.
What are the key properties of 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 820.06 g/mol, XLogP of 5.46, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 139292885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).