4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol

C26H30F3N5O — CID 58603529

IUPAC4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H30F3N5O/c1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29/h3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33)/t17-,18-/m0/s1
InChIKeyREJJXYWQVGZBJT-ROUUACIJSA-N
MW485.55 g/mol
LogP4.70
Rot. Bonds7

About 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol

4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol (PubChem CID 58603529) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
PubChem CID58603529
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H30F3N5O/c1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29/h3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33)/t17-,18-/m0/s1
InChIKeyREJJXYWQVGZBJT-ROUUACIJSA-N
XLogP4.70
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol (CID 58603529) is 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol is C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The InChIKey is REJJXYWQVGZBJT-ROUUACIJSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29/h3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33)/t17-,18-/m0/s1.
What are the key properties of 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol has a molecular weight of 485.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 58603529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).