1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane

C25H29FN4 — CID 58199912

IUPAC1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
SMILESFc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1
InChIInChI=1S/C25H29FN4/c26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30/h1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2
InChIKeyXEZNYRGDITWVPD-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.25
Rot. Bonds7

About 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane

1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane (PubChem CID 58199912) has the molecular formula C25H29FN4 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
PubChem CID58199912
Molecular FormulaC25H29FN4
Molecular Weight404.53 g/mol
Exact Mass404.24
IUPAC Name1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
SMILESFc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1
InChIInChI=1S/C25H29FN4/c26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30/h1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2
InChIKeyXEZNYRGDITWVPD-UHFFFAOYSA-N
XLogP4.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 58199868
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
CID 58199588
CID 58199588
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
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
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
2-[3-(3,5-difluorophenyl)propyl]-4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
CID 58199761

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane (CID 58199912) is 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane is Fc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1.
What is the InChIKey of 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane?
The InChIKey is XEZNYRGDITWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4/c26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30/h1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2.
What are the key properties of 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane?
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane has a molecular weight of 404.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 58199912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).