1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C23H29FN4O — CID 46958404

IUPAC1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C)cc(NCC3(c4cccc(F)c4)CCCC3)n2)C1
InChIInChI=1S/C23H29FN4O/c1-16-12-21(27-22(26-16)18-8-11-28(14-18)17(2)29)25-15-23(9-3-4-10-23)19-6-5-7-20(24)13-19/h5-7,12-13,18H,3-4,8-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyLFBIWTQERYPLPX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.18
Rot. Bonds5

About 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 46958404) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID46958404
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(C)cc(NCC3(c4cccc(F)c4)CCCC3)n2)C1
InChIInChI=1S/C23H29FN4O/c1-16-12-21(27-22(26-16)18-8-11-28(14-18)17(2)29)25-15-23(9-3-4-10-23)19-6-5-7-20(24)13-19/h5-7,12-13,18H,3-4,8-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyLFBIWTQERYPLPX-UHFFFAOYSA-N
XLogP4.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 46958404) is 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(C)cc(NCC3(c4cccc(F)c4)CCCC3)n2)C1.
What is the InChIKey of 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LFBIWTQERYPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-16-12-21(27-22(26-16)18-8-11-28(14-18)17(2)29)25-15-23(9-3-4-10-23)19-6-5-7-20(24)13-19/h5-7,12-13,18H,3-4,8-11,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[1-(3-fluorophenyl)cyclopentyl]methylamino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46958404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).