3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

C79H91F2N15O5 — CID 139292774

IUPAC3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCCNC1CC2CC(N(CCc3cc(F)cc(F)c3)c3nccc(-c4cc(CN5CCNC[C@@H]5C)c(N(CCc5ccc(O)cc5)c5nccc(-c6cccc(CN7CCNC(CCC(=O)O)C7)c6)n5)cc4OC)n3)C(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C79H91F2N15O5/c1-4-83-64-43-65-45-74(73(44-64)96(65)49-57-10-6-11-58(37-57)69-21-27-86-77(89-69)85-26-20-54-8-7-13-67(98)40-54)95(33-25-55-38-61(80)42-62(81)39-55)79-88-29-23-71(91-79)68-41-60(50-93-35-30-82-47-52(93)2)72(46-75(68)101-3)94(32-24-53-14-17-66(97)18-15-53)78-87-28-22-70(90-78)59-12-5-9-56(36-59)48-92-34-31-84-63(51-92)16-19-76(99)100/h5-15,17-18,21-23,27-29,36-42,46,52,63-65,73-74,82-84,97-98H,4,16,19-20,24-26,30-35,43-45,47-51H2,1-3H3,(H,99,100)(H,85,86,89)/t52-,63?,64?,65?,73?,74?/m0/s1
InChIKeyYIDBGFIZAVMUFO-QICUFRMRSA-N
MW1368.69 g/mol
LogP11.06
Rot. Bonds29

About 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (PubChem CID 139292774) has the molecular formula C79H91F2N15O5 and a molecular weight of 1368.69 g/mol. Its IUPAC name is 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
PubChem CID139292774
Molecular FormulaC79H91F2N15O5
Molecular Weight1368.69 g/mol
Exact Mass1367.73
IUPAC Name3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCCNC1CC2CC(N(CCc3cc(F)cc(F)c3)c3nccc(-c4cc(CN5CCNC[C@@H]5C)c(N(CCc5ccc(O)cc5)c5nccc(-c6cccc(CN7CCNC(CCC(=O)O)C7)c6)n5)cc4OC)n3)C(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C79H91F2N15O5/c1-4-83-64-43-65-45-74(73(44-64)96(65)49-57-10-6-11-58(37-57)69-21-27-86-77(89-69)85-26-20-54-8-7-13-67(98)40-54)95(33-25-55-38-61(80)42-62(81)39-55)79-88-29-23-71(91-79)68-41-60(50-93-35-30-82-47-52(93)2)72(46-75(68)101-3)94(32-24-53-14-17-66(97)18-15-53)78-87-28-22-70(90-78)59-12-5-9-56(36-59)48-92-34-31-84-63(51-92)16-19-76(99)100/h5-15,17-18,21-23,27-29,36-42,46,52,63-65,73-74,82-84,97-98H,4,16,19-20,24-26,30-35,43-45,47-51H2,1-3H3,(H,99,100)(H,85,86,89)/t52-,63?,64?,65?,73?,74?/m0/s1
InChIKeyYIDBGFIZAVMUFO-QICUFRMRSA-N
XLogP11.06
TPSA228.65 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.69
LogP ≤ 511.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (CID 139292774) is 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is CCNC1CC2CC(N(CCc3cc(F)cc(F)c3)c3nccc(-c4cc(CN5CCNC[C@@H]5C)c(N(CCc5ccc(O)cc5)c5nccc(-c6cccc(CN7CCNC(CCC(=O)O)C7)c6)n5)cc4OC)n3)C(C1)N2Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The InChIKey is YIDBGFIZAVMUFO-QICUFRMRSA-N. The full InChI is InChI=1S/C79H91F2N15O5/c1-4-83-64-43-65-45-74(73(44-64)96(65)49-57-10-6-11-58(37-57)69-21-27-86-77(89-69)85-26-20-54-8-7-13-67(98)40-54)95(33-25-55-38-61(80)42-62(81)39-55)79-88-29-23-71(91-79)68-41-60(50-93-35-30-82-47-52(93)2)72(46-75(68)101-3)94(32-24-53-14-17-66(97)18-15-53)78-87-28-22-70(90-78)59-12-5-9-56(36-59)48-92-34-31-84-63(51-92)16-19-76(99)100/h5-15,17-18,21-23,27-29,36-42,46,52,63-65,73-74,82-84,97-98H,4,16,19-20,24-26,30-35,43-45,47-51H2,1-3H3,(H,99,100)(H,85,86,89)/t52-,63?,64?,65?,73?,74?/m0/s1.
What are the key properties of 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid has a molecular weight of 1368.69 g/mol, XLogP of 11.06, 29 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2-[4-[2-[2-(3,5-difluorophenyl)ethyl-[3-(ethylamino)-8-[[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-6-yl]amino]pyrimidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2-[[(2S)-2-methylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 139292774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).