4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C48H55FN10O2 — CID 139292662

IUPAC4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6ccc(O)cc6)n5)c4)N4CCNCC4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C48H55FN10O2/c1-33-31-58(34(2)30-54-33)32-37-10-15-43(49)42(28-37)45-18-22-53-48(56-45)59(25-19-36-8-13-41(61)14-9-36)46(57-26-23-50-24-27-57)39-5-3-4-38(29-39)44-17-21-52-47(55-44)51-20-16-35-6-11-40(60)12-7-35/h3-15,17-18,21-22,28-29,33-34,46,50,54,60-61H,16,19-20,23-27,30-32H2,1-2H3,(H,51,52,55)/t33-,34-,46?/m1/s1
InChIKeyFUFQTIQLEIETQV-GNXUKKIKSA-N
MW823.03 g/mol
LogP6.64
Rot. Bonds15

About 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 139292662) has the molecular formula C48H55FN10O2 and a molecular weight of 823.03 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID139292662
Molecular FormulaC48H55FN10O2
Molecular Weight823.03 g/mol
Exact Mass822.45
IUPAC Name4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6ccc(O)cc6)n5)c4)N4CCNCC4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C48H55FN10O2/c1-33-31-58(34(2)30-54-33)32-37-10-15-43(49)42(28-37)45-18-22-53-48(56-45)59(25-19-36-8-13-41(61)14-9-36)46(57-26-23-50-24-27-57)39-5-3-4-38(29-39)44-17-21-52-47(55-44)51-20-16-35-6-11-40(60)12-7-35/h3-15,17-18,21-22,28-29,33-34,46,50,54,60-61H,16,19-20,23-27,30-32H2,1-2H3,(H,51,52,55)/t33-,34-,46?/m1/s1
InChIKeyFUFQTIQLEIETQV-GNXUKKIKSA-N
XLogP6.64
TPSA137.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 139292662) is 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(N(CCc4ccc(O)cc4)C(c4cccc(-c5ccnc(NCCc6ccc(O)cc6)n5)c4)N4CCNCC4)n3)c2)[C@H](C)CN1.
What is the InChIKey of 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is FUFQTIQLEIETQV-GNXUKKIKSA-N. The full InChI is InChI=1S/C48H55FN10O2/c1-33-31-58(34(2)30-54-33)32-37-10-15-43(49)42(28-37)45-18-22-53-48(56-45)59(25-19-36-8-13-41(61)14-9-36)46(57-26-23-50-24-27-57)39-5-3-4-38(29-39)44-17-21-52-47(55-44)51-20-16-35-6-11-40(60)12-7-35/h3-15,17-18,21-22,28-29,33-34,46,50,54,60-61H,16,19-20,23-27,30-32H2,1-2H3,(H,51,52,55)/t33-,34-,46?/m1/s1.
What are the key properties of 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 823.03 g/mol, XLogP of 6.64, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 139292662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).