2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline

C23H33FN4O — CID 77106350

IUPAC2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline
SMILESCCCCCc1cnc(N2CCC(CCCOc3ccc(N)c(F)c3)CC2)nc1
InChIInChI=1S/C23H33FN4O/c1-2-3-4-6-19-16-26-23(27-17-19)28-12-10-18(11-13-28)7-5-14-29-20-8-9-22(25)21(24)15-20/h8-9,15-18H,2-7,10-14,25H2,1H3
InChIKeyXNASCGJJVJZMRU-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.01
Rot. Bonds10

About 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline

2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline (PubChem CID 77106350) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline
PubChem CID77106350
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline
SMILESCCCCCc1cnc(N2CCC(CCCOc3ccc(N)c(F)c3)CC2)nc1
InChIInChI=1S/C23H33FN4O/c1-2-3-4-6-19-16-26-23(27-17-19)28-12-10-18(11-13-28)7-5-14-29-20-8-9-22(25)21(24)15-20/h8-9,15-18H,2-7,10-14,25H2,1H3
InChIKeyXNASCGJJVJZMRU-UHFFFAOYSA-N
XLogP5.01
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-oxooxolan-3-yl)-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzamide
CID 142719257
1-(5-hexylpyrimidin-2-yl)piperidin-4-amine
CID 103278601
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 77106546
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
CID 77106748
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 121304342
2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
CID 174188946
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate
CID 142753335
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline?
The IUPAC name of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline (CID 77106350) is 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline.
What is the SMILES notation for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline?
The canonical SMILES for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline is CCCCCc1cnc(N2CCC(CCCOc3ccc(N)c(F)c3)CC2)nc1.
What is the InChIKey of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline?
The InChIKey is XNASCGJJVJZMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-2-3-4-6-19-16-26-23(27-17-19)28-12-10-18(11-13-28)7-5-14-29-20-8-9-22(25)21(24)15-20/h8-9,15-18H,2-7,10-14,25H2,1H3.
What are the key properties of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline?
2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline has a molecular weight of 400.54 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline is sourced from PubChem (CID 77106350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).