2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine

C25H27F3N4 — CID 58199761

IUPAC2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESC[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H27F3N4/c1-17-15-29-9-10-32(17)16-19-5-6-23(28)22(13-19)24-7-8-30-25(31-24)4-2-3-18-11-20(26)14-21(27)12-18/h5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3/t17-/m0/s1
InChIKeyFBFSGWOLGRPVCX-KRWDZBQOSA-N
MW440.51 g/mol
LogP4.53
Rot. Bonds7

About 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine

2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine (PubChem CID 58199761) has the molecular formula C25H27F3N4 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
PubChem CID58199761
Molecular FormulaC25H27F3N4
Molecular Weight440.51 g/mol
Exact Mass440.22
IUPAC Name2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESC[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H27F3N4/c1-17-15-29-9-10-32(17)16-19-5-6-23(28)22(13-19)24-7-8-30-25(31-24)4-2-3-18-11-20(26)14-21(27)12-18/h5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3/t17-/m0/s1
InChIKeyFBFSGWOLGRPVCX-KRWDZBQOSA-N
XLogP4.53
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine with MolForge

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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
4-[3-[4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199811
N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 58603666
4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
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
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-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 161123415
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
1-[(2-bromo-4-pyridinyl)methyl]-2-methylpiperazine;hydrochloride
CID 71639563
(2R)-2-methyl-1-[(2,3,5-trifluorophenyl)methyl]piperazine
CID 69099483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine (CID 58199761) is 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine is C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The InChIKey is FBFSGWOLGRPVCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F3N4/c1-17-15-29-9-10-32(17)16-19-5-6-23(28)22(13-19)24-7-8-30-25(31-24)4-2-3-18-11-20(26)14-21(27)12-18/h5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine has a molecular weight of 440.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 58199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).