2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C25H27FN4 — CID 58199868

IUPAC2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1cccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)c1
InChIInChI=1S/C25H27FN4/c26-21-8-2-4-18(13-21)5-3-9-25-27-11-10-24(29-25)20-7-1-6-19(12-20)16-30-17-22-14-23(30)15-28-22/h1-2,4,6-8,10-13,22-23,28H,3,5,9,14-17H2
InChIKeyPLUOAFXJMSHJTJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.00
Rot. Bonds7

About 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 58199868) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID58199868
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1cccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)c1
InChIInChI=1S/C25H27FN4/c26-21-8-2-4-18(13-21)5-3-9-25-27-11-10-24(29-25)20-7-1-6-19(12-20)16-30-17-22-14-23(30)15-28-22/h1-2,4,6-8,10-13,22-23,28H,3,5,9,14-17H2
InChIKeyPLUOAFXJMSHJTJ-UHFFFAOYSA-N
XLogP4.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199741
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
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
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
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
CID 58199588
CID 58199588
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 58199868) is 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is Fc1cccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)c1.
What is the InChIKey of 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PLUOAFXJMSHJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4/c26-21-8-2-4-18(13-21)5-3-9-25-27-11-10-24(29-25)20-7-1-6-19(12-20)16-30-17-22-14-23(30)15-28-22/h1-2,4,6-8,10-13,22-23,28H,3,5,9,14-17H2.
What are the key properties of 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 402.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 58199868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).