3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

C49H55F2N11O3 — CID 139292771

IUPAC3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESC[C@H]1CNCCN1C(c1cncc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCNCC3CCC(=O)O)c2)n1
InChIInChI=1S/C49H55F2N11O3/c1-33-28-52-19-22-61(33)47(39-26-38(29-54-30-39)45-12-16-56-48(58-45)55-15-11-35-24-40(50)27-41(51)25-35)62(20-14-34-5-8-43(63)9-6-34)49-57-17-13-44(59-49)37-4-2-3-36(23-37)32-60-21-18-53-31-42(60)7-10-46(64)65/h2-6,8-9,12-13,16-17,23-27,29-30,33,42,47,52-53,63H,7,10-11,14-15,18-22,28,31-32H2,1H3,(H,64,65)(H,55,56,58)/t33-,42?,47?/m0/s1
InChIKeyJTLFMMCRAWJRIE-CNRZYOGGSA-N
MW884.05 g/mol
LogP6.31
Rot. Bonds18

About 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (PubChem CID 139292771) has the molecular formula C49H55F2N11O3 and a molecular weight of 884.05 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
PubChem CID139292771
Molecular FormulaC49H55F2N11O3
Molecular Weight884.05 g/mol
Exact Mass883.45
IUPAC Name3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESC[C@H]1CNCCN1C(c1cncc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCNCC3CCC(=O)O)c2)n1
InChIInChI=1S/C49H55F2N11O3/c1-33-28-52-19-22-61(33)47(39-26-38(29-54-30-39)45-12-16-56-48(58-45)55-15-11-35-24-40(50)27-41(51)25-35)62(20-14-34-5-8-43(63)9-6-34)49-57-17-13-44(59-49)37-4-2-3-36(23-37)32-60-21-18-53-31-42(60)7-10-46(64)65/h2-6,8-9,12-13,16-17,23-27,29-30,33,42,47,52-53,63H,7,10-11,14-15,18-22,28,31-32H2,1H3,(H,64,65)(H,55,56,58)/t33-,42?,47?/m0/s1
InChIKeyJTLFMMCRAWJRIE-CNRZYOGGSA-N
XLogP6.31
TPSA167.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.05
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]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-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (CID 139292771) is 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is C[C@H]1CNCCN1C(c1cncc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCNCC3CCC(=O)O)c2)n1.
What is the InChIKey of 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The InChIKey is JTLFMMCRAWJRIE-CNRZYOGGSA-N. The full InChI is InChI=1S/C49H55F2N11O3/c1-33-28-52-19-22-61(33)47(39-26-38(29-54-30-39)45-12-16-56-48(58-45)55-15-11-35-24-40(50)27-41(51)25-35)62(20-14-34-5-8-43(63)9-6-34)49-57-17-13-44(59-49)37-4-2-3-36(23-37)32-60-21-18-53-31-42(60)7-10-46(64)65/h2-6,8-9,12-13,16-17,23-27,29-30,33,42,47,52-53,63H,7,10-11,14-15,18-22,28,31-32H2,1H3,(H,64,65)(H,55,56,58)/t33-,42?,47?/m0/s1.
What are the key properties of 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid has a molecular weight of 884.05 g/mol, XLogP of 6.31, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[2-[[[5-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-pyridinyl]-[(2S)-2-methylpiperazin-1-yl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 139292771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).