3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C31H34F2N4O3S — CID 146627501

IUPAC3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C31H34F2N4O3S/c32-23-8-9-25(33)24(16-23)27-18-41-15-14-37(27)29(39)35-13-12-31(40,30(19-35)10-4-5-11-30)20-36-21-34-26(17-28(36)38)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,40H,4-5,10-15,18-20H2/t27-,31+/m0/s1
InChIKeyJTBLBLKQMCPUPU-JTSJOTPCSA-N
MW580.70 g/mol
LogP5.10
Rot. Bonds4

About 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146627501) has the molecular formula C31H34F2N4O3S and a molecular weight of 580.70 g/mol. Its IUPAC name is 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID146627501
Molecular FormulaC31H34F2N4O3S
Molecular Weight580.70 g/mol
Exact Mass580.23
IUPAC Name3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C31H34F2N4O3S/c32-23-8-9-25(33)24(16-23)27-18-41-15-14-37(27)29(39)35-13-12-31(40,30(19-35)10-4-5-11-30)20-36-21-34-26(17-28(36)38)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,40H,4-5,10-15,18-20H2/t27-,31+/m0/s1
InChIKeyJTBLBLKQMCPUPU-JTSJOTPCSA-N
XLogP5.10
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one with MolForge

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Related Compounds

3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 139370474
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146670925
10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
CID 139369941
3-[[7-[(2S,4S)-4-amino-2-phenylpiperidine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627595
3-[[7-(5-azaspiro[2.5]octane-5-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627496
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
CID 146627488
(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139369972
6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146670914
tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
CID 150904161

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146627501) is 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F.
What is the InChIKey of 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is JTBLBLKQMCPUPU-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H34F2N4O3S/c32-23-8-9-25(33)24(16-23)27-18-41-15-14-37(27)29(39)35-13-12-31(40,30(19-35)10-4-5-11-30)20-36-21-34-26(17-28(36)38)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,40H,4-5,10-15,18-20H2/t27-,31+/m0/s1.
What are the key properties of 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 580.70 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146627501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).