5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

C32H38FN5O5 — CID 146487600

IUPAC5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC1(N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc(Oc5ccc(F)cc5)c(N)c4=O)CC3)[C@H](c3ccccc3)C2)COC1
InChIInChI=1S/C32H38FN5O5/c1-31(19-42-20-31)38-14-11-25(26(17-38)22-5-3-2-4-6-22)29(39)36-15-12-32(41,13-16-36)18-37-21-35-28(27(34)30(37)40)43-24-9-7-23(33)8-10-24/h2-10,21,25-26,41H,11-20,34H2,1H3/t25-,26+/m1/s1
InChIKeyFYBUSZLMPUISDZ-FTJBHMTQSA-N
MW591.68 g/mol
LogP3.01
Rot. Bonds7

About 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one

5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 146487600) has the molecular formula C32H38FN5O5 and a molecular weight of 591.68 g/mol. Its IUPAC name is 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID146487600
Molecular FormulaC32H38FN5O5
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Name5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC1(N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc(Oc5ccc(F)cc5)c(N)c4=O)CC3)[C@H](c3ccccc3)C2)COC1
InChIInChI=1S/C32H38FN5O5/c1-31(19-42-20-31)38-14-11-25(26(17-38)22-5-3-2-4-6-22)29(39)36-15-12-32(41,13-16-36)18-37-21-35-28(27(34)30(37)40)43-24-9-7-23(33)8-10-24/h2-10,21,25-26,41H,11-20,34H2,1H3/t25-,26+/m1/s1
InChIKeyFYBUSZLMPUISDZ-FTJBHMTQSA-N
XLogP3.01
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-[3-(4-methylphenyl)oxetan-3-yl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487510
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(1-phenylcyclopropanecarbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487577
5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487313
5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 156633996
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylpyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487298
5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487361
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(1R,2R,4R)-4-hydroxy-2-phenyl-4-(pyrazin-2-ylmethyl)cyclohexanecarbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 156633872
(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide
CID 146487533
5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 152536222
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-(2,2,2-trifluoroethyl)phenoxy]pyrimidin-4-one
CID 156634006
5-amino-3-[[(3R,4S)-3-fluoro-4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487412
5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 156633908

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 146487600) is 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC1(N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc(Oc5ccc(F)cc5)c(N)c4=O)CC3)[C@H](c3ccccc3)C2)COC1.
What is the InChIKey of 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is FYBUSZLMPUISDZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H38FN5O5/c1-31(19-42-20-31)38-14-11-25(26(17-38)22-5-3-2-4-6-22)29(39)36-15-12-32(41,13-16-36)18-37-21-35-28(27(34)30(37)40)43-24-9-7-23(33)8-10-24/h2-10,21,25-26,41H,11-20,34H2,1H3/t25-,26+/m1/s1.
What are the key properties of 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one?
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 591.68 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146487600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).