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

C28H31F2N5O4 — CID 146487412

IUPAC5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CCNC[C@H]3c3ccccc3)C[C@H]2F)c1=O
InChIInChI=1S/C28H31F2N5O4/c29-19-6-8-20(9-7-19)39-25-24(31)27(37)35(17-33-25)16-28(38)11-13-34(15-23(28)30)26(36)21-10-12-32-14-22(21)18-4-2-1-3-5-18/h1-9,17,21-23,32,38H,10-16,31H2/t21-,22+,23-,28+/m1/s1
InChIKeyVSVBZPYBYXSGAV-KRHPZPPWSA-N
MW539.58 g/mol
LogP2.45
Rot. Bonds6

About 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

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 (PubChem CID 146487412) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID146487412
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CCNC[C@H]3c3ccccc3)C[C@H]2F)c1=O
InChIInChI=1S/C28H31F2N5O4/c29-19-6-8-20(9-7-19)39-25-24(31)27(37)35(17-33-25)16-28(38)11-13-34(15-23(28)30)26(36)21-10-12-32-14-22(21)18-4-2-1-3-5-18/h1-9,17,21-23,32,38H,10-16,31H2/t21-,22+,23-,28+/m1/s1
InChIKeyVSVBZPYBYXSGAV-KRHPZPPWSA-N
XLogP2.45
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-[(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)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487600
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
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-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-[[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-[[(4S)-3,3-difluoro-1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 151508302
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
CID 156633931
(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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Oc2ccc(F)cc2)ncn(C[C@@]2(O)CCN(C(=O)[C@@H]3CCNC[C@H]3c3ccccc3)C[C@H]2F)c1=O.
What is the InChIKey of 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?
The InChIKey is VSVBZPYBYXSGAV-KRHPZPPWSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c29-19-6-8-20(9-7-19)39-25-24(31)27(37)35(17-33-25)16-28(38)11-13-34(15-23(28)30)26(36)21-10-12-32-14-22(21)18-4-2-1-3-5-18/h1-9,17,21-23,32,38H,10-16,31H2/t21-,22+,23-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.58 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146487412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).