4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C25H28FN5O — CID 136765667

IUPAC4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C25H28FN5O/c26-21-14-18(5-6-23(21)31-12-1-2-13-31)16-30-11-3-4-20(17-30)22-15-24(32)29-25(28-22)19-7-9-27-10-8-19/h5-10,14-15,20H,1-4,11-13,16-17H2,(H,28,29,32)
InChIKeyDRZCDSWEPSHKGF-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.95
Rot. Bonds5

About 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136765667) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136765667
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[nH]1
InChIInChI=1S/C25H28FN5O/c26-21-14-18(5-6-23(21)31-12-1-2-13-31)16-30-11-3-4-20(17-30)22-15-24(32)29-25(28-22)19-7-9-27-10-8-19/h5-10,14-15,20H,1-4,11-13,16-17H2,(H,28,29,32)
InChIKeyDRZCDSWEPSHKGF-UHFFFAOYSA-N
XLogP3.95
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
2-pyridin-4-yl-4-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673491
2-[2-methoxy-4-[[(3S)-3-(6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 136673512
4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816074
4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765779
4-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136765637
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765736
4-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858527
4-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765752
2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673596
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765709

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136765667) is 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(C2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[nH]1.
What is the InChIKey of 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is DRZCDSWEPSHKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c26-21-14-18(5-6-23(21)31-12-1-2-13-31)16-30-11-3-4-20(17-30)22-15-24(32)29-25(28-22)19-7-9-27-10-8-19/h5-10,14-15,20H,1-4,11-13,16-17H2,(H,28,29,32).
What are the key properties of 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 433.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).