2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone

C25H33ClFN5O2 — CID 171744289

IUPAC2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCCNCC1
InChIInChI=1S/C25H33ClFN5O2/c26-21-17-29-25(30-18-21)32-11-6-19(7-12-32)3-1-14-34-22-5-4-20(23(27)16-22)15-24(33)31-10-2-8-28-9-13-31/h4-5,16-19,28H,1-3,6-15H2
InChIKeyAOACSBAGHHGDRC-UHFFFAOYSA-N
MW490.02 g/mol
LogP3.71
Rot. Bonds8

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 171744289) has the molecular formula C25H33ClFN5O2 and a molecular weight of 490.02 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
PubChem CID171744289
Molecular FormulaC25H33ClFN5O2
Molecular Weight490.02 g/mol
Exact Mass489.23
IUPAC Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCCNCC1
InChIInChI=1S/C25H33ClFN5O2/c26-21-17-29-25(30-18-21)32-11-6-19(7-12-32)3-1-14-34-22-5-4-20(23(27)16-22)15-24(33)31-10-2-8-28-9-13-31/h4-5,16-19,28H,1-3,6-15H2
InChIKeyAOACSBAGHHGDRC-UHFFFAOYSA-N
XLogP3.71
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
CID 165059659
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 171744227
2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-piperidin-1-ylethanone
CID 123430480
1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
CID 174188963
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 165404339
5-[(1R,4R)-5-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentane-1-sulfonic acid
CID 171744456
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
CID 171744394
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171744242
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride
CID 165096702
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 78116992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone (CID 171744289) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCCNCC1.
What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is AOACSBAGHHGDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN5O2/c26-21-17-29-25(30-18-21)32-11-6-19(7-12-32)3-1-14-34-22-5-4-20(23(27)16-22)15-24(33)31-10-2-8-28-9-13-31/h4-5,16-19,28H,1-3,6-15H2.
What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone?
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 490.02 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 171744289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).