5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

C52H62F2N10O4 — CID 139292773

About 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (PubChem CID 139292773) has the molecular formula C52H62F2N10O4 and a molecular weight of 929.13 g/mol. Its IUPAC name is 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
• PubChem CID: 139292773
• Molecular Formula: C52H62F2N10O4
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.49
• IUPAC Name: 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
• SMILES: COc1ccc(CCNc2nccc(-c3cc(C(N(CCc4ccc(OC)c(O)c4)c4nccc(-c5cc(CN6C[C@@H](C)NC[C@@H]6C)ccc5F)n4)N4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O
• InChI: InChI=1S/C52H62F2N10O4/c1-32-29-62(34(3)27-58-32)31-38-7-11-42(53)40(23-38)45-17-21-57-52(61-45)63(22-18-37-9-14-49(68-6)47(66)25-37)50(64-30-33(2)59-28-35(64)4)39-10-12-43(54)41(26-39)44-16-20-56-51(60-44)55-19-15-36-8-13-48(67-5)46(65)24-36/h7-14,16-17,20-21,23-26,32-35,50,58-59,65-66H,15,18-19,22,27-31H2,1-6H3,(H,55,56,60)/t32-,33-,34+,35-,50?/m1/s1
• InChIKey: PYPQCZWONFMMDQ-MEGLOEEPSA-N
• XLogP: 7.57
• TPSA: 156.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?

The IUPAC name of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (CID 139292773) is 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.

What is the SMILES notation for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?

The canonical SMILES for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is COc1ccc(CCNc2nccc(-c3cc(C(N(CCc4ccc(OC)c(O)c4)c4nccc(-c5cc(CN6C[C@@H](C)NC[C@@H]6C)ccc5F)n4)N4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O.

What is the InChIKey of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?

The InChIKey is PYPQCZWONFMMDQ-MEGLOEEPSA-N. The full InChI is InChI=1S/C52H62F2N10O4/c1-32-29-62(34(3)27-58-32)31-38-7-11-42(53)40(23-38)45-17-21-57-52(61-45)63(22-18-37-9-14-49(68-6)47(66)25-37)50(64-30-33(2)59-28-35(64)4)39-10-12-43(54)41(26-39)44-16-20-56-51(60-44)55-19-15-36-8-13-48(67-5)46(65)24-36/h7-14,16-17,20-21,23-26,32-35,50,58-59,65-66H,15,18-19,22,27-31H2,1-6H3,(H,55,56,60)/t32-,33-,34+,35-,50?/m1/s1.

What are the key properties of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?

5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol has a molecular weight of 929.13 g/mol, XLogP of 7.57, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 139292773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).