4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C24H28FN5O — CID 70992431

About 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 70992431) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• PubChem CID: 70992431
• Molecular Formula: C24H28FN5O
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.23
• IUPAC Name: 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• SMILES: CC1CNCCN1Cc1ccc(F)c(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
• InChI: InChI=1S/C24H28FN5O/c1-17-15-26-12-13-30(17)16-19-4-7-22(25)21(14-19)23-9-11-28-24(29-23)27-10-8-18-2-5-20(31)6-3-18/h2-7,9,11,14,17,26,31H,8,10,12-13,15-16H2,1H3,(H,27,28,29)
• InChIKey: RUSZPSDQUWNXJD-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 73.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The IUPAC name of 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 70992431) is 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC1CNCCN1Cc1ccc(F)c(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.

What is the InChIKey of 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The InChIKey is RUSZPSDQUWNXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-17-15-26-12-13-30(17)16-19-4-7-22(25)21(14-19)23-9-11-28-24(29-23)27-10-8-18-2-5-20(31)6-3-18/h2-7,9,11,14,17,26,31H,8,10,12-13,15-16H2,1H3,(H,27,28,29).

What are the key properties of 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 421.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 70992431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).