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

C34H37FN6O5 — CID 156633872

IUPAC5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](O)(Cc4cnccn4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C34H37FN6O5/c35-24-6-8-26(9-7-24)46-30-29(36)32(43)41(22-39-30)21-33(44)12-16-40(17-13-33)31(42)27-10-11-34(45,18-25-20-37-14-15-38-25)19-28(27)23-4-2-1-3-5-23/h1-9,14-15,20,22,27-28,44-45H,10-13,16-19,21,36H2/t27-,28+,34+/m1/s1
InChIKeyLPLAYHGUSUDHNJ-NRLRRCJSSA-N
MW628.71 g/mol
LogP3.46
Rot. Bonds8

About 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

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 (PubChem CID 156633872) has the molecular formula C34H37FN6O5 and a molecular weight of 628.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156633872
Molecular FormulaC34H37FN6O5
Molecular Weight628.71 g/mol
Exact Mass628.28
IUPAC Name5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](O)(Cc4cnccn4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C34H37FN6O5/c35-24-6-8-26(9-7-24)46-30-29(36)32(43)41(22-39-30)21-33(44)12-16-40(17-13-33)31(42)27-10-11-34(45,18-25-20-37-14-15-38-25)19-28(27)23-4-2-1-3-5-23/h1-9,14-15,20,22,27-28,44-45H,10-13,16-19,21,36H2/t27-,28+,34+/m1/s1
InChIKeyLPLAYHGUSUDHNJ-NRLRRCJSSA-N
XLogP3.46
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.71
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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-(3-hydroxyphenoxy)pyrimidin-4-one
CID 156633994
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-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-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-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)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one
CID 156633959
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](O)(Cc4cnccn4)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 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?
The InChIKey is LPLAYHGUSUDHNJ-NRLRRCJSSA-N. The full InChI is InChI=1S/C34H37FN6O5/c35-24-6-8-26(9-7-24)46-30-29(36)32(43)41(22-39-30)21-33(44)12-16-40(17-13-33)31(42)27-10-11-34(45,18-25-20-37-14-15-38-25)19-28(27)23-4-2-1-3-5-23/h1-9,14-15,20,22,27-28,44-45H,10-13,16-19,21,36H2/t27-,28+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 628.71 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156633872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).