4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C77H93FN12O3 — CID 162260226

About 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 162260226) has the molecular formula C77H93FN12O3 and a molecular weight of 1253.67 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• PubChem CID: 162260226
• Molecular Formula: C77H93FN12O3
• Molecular Weight: 1253.67 g/mol
• Exact Mass: 1252.75
• IUPAC Name: 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• SMILES: CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
• InChI: InChI=1S/2C26H32N4O.C25H29FN4O/c1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-2-30(23-13-15-27-18-23)19-21-6-3-7-22(17-21)25-14-16-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20;1-18-16-27-13-14-30(18)17-20-7-10-23(26)22(15-20)24-11-12-28-25(29-24)4-2-3-19-5-8-21(31)9-6-19/h3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;3,6-7,9-12,14,16-17,23,27,31H,2,4-5,8,13,15,18-19H2,1H3;5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t19-,20-;;18-/m0.0/s1
• InChIKey: ZZDNCMPCNKFWOP-AOQJPSNJSA-N
• XLogP: 12.37
• TPSA: 183.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.67
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 162260226) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.

What is the InChIKey of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The InChIKey is ZZDNCMPCNKFWOP-AOQJPSNJSA-N. The full InChI is InChI=1S/2C26H32N4O.C25H29FN4O/c1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;1-2-30(23-13-15-27-18-23)19-21-6-3-7-22(17-21)25-14-16-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20;1-18-16-27-13-14-30(18)17-20-7-10-23(26)22(15-20)24-11-12-28-25(29-24)4-2-3-19-5-8-21(31)9-6-19/h3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;3,6-7,9-12,14,16-17,23,27,31H,2,4-5,8,13,15,18-19H2,1H3;5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t19-,20-;;18-/m0.0/s1.

What are the key properties of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1253.67 g/mol, XLogP of 12.37, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 162260226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).