5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one

C29H32F2N4O5 — CID 156633994

IUPAC5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one
SMILESNc1c(Oc2cccc(O)c2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C29H32F2N4O5/c30-29(31)10-9-22(23(16-29)19-5-2-1-3-6-19)26(37)34-13-11-28(39,12-14-34)17-35-18-33-25(24(32)27(35)38)40-21-8-4-7-20(36)15-21/h1-8,15,18,22-23,36,39H,9-14,16-17,32H2/t22-,23+/m1/s1
InChIKeyYAZNANVFPSYWGT-PKTZIBPZSA-N
MW554.59 g/mol
LogP3.90
Rot. Bonds6

About 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one

5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one (PubChem CID 156633994) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one
PubChem CID156633994
Molecular FormulaC29H32F2N4O5
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Name5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one
SMILESNc1c(Oc2cccc(O)c2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C29H32F2N4O5/c30-29(31)10-9-22(23(16-29)19-5-2-1-3-6-19)26(37)34-13-11-28(39,12-14-34)17-35-18-33-25(24(32)27(35)38)40-21-8-4-7-20(36)15-21/h1-8,15,18,22-23,36,39H,9-14,16-17,32H2/t22-,23+/m1/s1
InChIKeyYAZNANVFPSYWGT-PKTZIBPZSA-N
XLogP3.90
TPSA130.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-[[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-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-[(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-[[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-[(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-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
3-[[1-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one (CID 156633994) is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one is Nc1c(Oc2cccc(O)c2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one?
The InChIKey is YAZNANVFPSYWGT-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c30-29(31)10-9-22(23(16-29)19-5-2-1-3-6-19)26(37)34-13-11-28(39,12-14-34)17-35-18-33-25(24(32)27(35)38)40-21-8-4-7-20(36)15-21/h1-8,15,18,22-23,36,39H,9-14,16-17,32H2/t22-,23+/m1/s1.
What are the key properties of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one?
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one has a molecular weight of 554.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one is sourced from PubChem (CID 156633994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).