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

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 Name: 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
• Molecular Formula: C₄₈H₅₅FN₁₀O₂
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.45
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: FUFQTIQLEIETQV-GNXUKKIKSA-N
• XLogP: 6.64
• TPSA: 137.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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).

Sources

• PubChem CID 139292662 — identifiers, structure, computed properties (public domain)

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