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

C40H39FN6O5 — CID 146487298

IUPAC5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cncc(-c5ccccc5)c4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C40H39FN6O5/c41-31-11-13-32(14-12-31)52-36-35(42)39(50)47(26-44-36)25-40(51)16-19-45(20-17-40)38(49)33-15-18-46(24-34(33)28-9-5-2-6-10-28)37(48)30-21-29(22-43-23-30)27-7-3-1-4-8-27/h1-14,21-23,26,33-34,51H,15-20,24-25,42H2/t33-,34+/m1/s1
InChIKeyDGJNOELCHQMUQE-NOCHOARKSA-N
MW702.79 g/mol
LogP5.12
Rot. Bonds8

About 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

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 (PubChem CID 146487298) has the molecular formula C40H39FN6O5 and a molecular weight of 702.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID146487298
Molecular FormulaC40H39FN6O5
Molecular Weight702.79 g/mol
Exact Mass702.30
IUPAC Name5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cncc(-c5ccccc5)c4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C40H39FN6O5/c41-31-11-13-32(14-12-31)52-36-35(42)39(50)47(26-44-36)25-40(51)16-19-45(20-17-40)38(49)33-15-18-46(24-34(33)28-9-5-2-6-10-28)37(48)30-21-29(22-43-23-30)27-7-3-1-4-8-27/h1-14,21-23,26,33-34,51H,15-20,24-25,42H2/t33-,34+/m1/s1
InChIKeyDGJNOELCHQMUQE-NOCHOARKSA-N
XLogP5.12
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-[(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
(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-[[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-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-(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-[(1R,2R,4R)-4-hydroxy-2-phenyl-4-(pyrazin-2-ylmethyl)cyclohexanecarbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 156633872
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
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-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
CID 156633931
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cncc(-c5ccccc5)c4)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 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?
The InChIKey is DGJNOELCHQMUQE-NOCHOARKSA-N. The full InChI is InChI=1S/C40H39FN6O5/c41-31-11-13-32(14-12-31)52-36-35(42)39(50)47(26-44-36)25-40(51)16-19-45(20-17-40)38(49)33-15-18-46(24-34(33)28-9-5-2-6-10-28)37(48)30-21-29(22-43-23-30)27-7-3-1-4-8-27/h1-14,21-23,26,33-34,51H,15-20,24-25,42H2/t33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 702.79 g/mol, XLogP of 5.12, 8 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)-3-phenyl-1-(5-phenylpyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146487298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).