4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C26H32N4O — CID 58199811

IUPAC4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)cc2)n1
InChIInChI=1S/C26H32N4O/c1-19-6-7-22(18-30-15-14-27-17-20(30)2)16-24(19)25-12-13-28-26(29-25)5-3-4-21-8-10-23(31)11-9-21/h6-13,16,20,27,31H,3-5,14-15,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCSTUCEMDINSLFC-FQEVSTJZSA-N
MW416.57 g/mol
LogP4.13
Rot. Bonds7

About 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199811) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199811
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)cc2)n1
InChIInChI=1S/C26H32N4O/c1-19-6-7-22(18-30-15-14-27-17-20(30)2)16-24(19)25-12-13-28-26(29-25)5-3-4-21-8-10-23(31)11-9-21/h6-13,16,20,27,31H,3-5,14-15,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCSTUCEMDINSLFC-FQEVSTJZSA-N
XLogP4.13
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
CID 58199761
4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 58603666
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
4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]propyl]phenol
CID 58199608
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
CID 58199588
CID 58199588
2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(2-propylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 158044616
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160592225

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199811) is 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is Cc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)cc2)n1.
What is the InChIKey of 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is CSTUCEMDINSLFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O/c1-19-6-7-22(18-30-15-14-27-17-20(30)2)16-24(19)25-12-13-28-26(29-25)5-3-4-21-8-10-23(31)11-9-21/h6-13,16,20,27,31H,3-5,14-15,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 416.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).