1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C39H34F2N6O5S2 — CID 99657041

IUPAC1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C39H34F2N6O5S2/c1-52-30-16-7-22(19-24(30)21-45-18-3-2-6-29(45)23-5-4-17-42-20-23)31(32-34(48)43-38(53)46(36(32)50)27-12-8-25(40)9-13-27)33-35(49)44-39(54)47(37(33)51)28-14-10-26(41)11-15-28/h4-5,7-17,19-20,29,31,50-51H,2-3,6,18,21H2,1H3,(H,43,48,53)(H,44,49,54)/t29-/m1/s1
InChIKeyDUJLBHVMQGMSBR-GDLZYMKVSA-N
MW768.87 g/mol
LogP7.10
Rot. Bonds9

About 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 99657041) has the molecular formula C39H34F2N6O5S2 and a molecular weight of 768.87 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID99657041
Molecular FormulaC39H34F2N6O5S2
Molecular Weight768.87 g/mol
Exact Mass768.20
IUPAC Name1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C39H34F2N6O5S2/c1-52-30-16-7-22(19-24(30)21-45-18-3-2-6-29(45)23-5-4-17-42-20-23)31(32-34(48)43-38(53)46(36(32)50)27-12-8-25(40)9-13-27)33-35(49)44-39(54)47(37(33)51)28-14-10-26(41)11-15-28/h4-5,7-17,19-20,29,31,50-51H,2-3,6,18,21H2,1H3,(H,43,48,53)(H,44,49,54)/t29-/m1/s1
InChIKeyDUJLBHVMQGMSBR-GDLZYMKVSA-N
XLogP7.10
TPSA141.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3428570
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5180195
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2S)-1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 99928577
3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 77085482
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
CID 2857406
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
CID 44667951

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 99657041) is 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1CN1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DUJLBHVMQGMSBR-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H34F2N6O5S2/c1-52-30-16-7-22(19-24(30)21-45-18-3-2-6-29(45)23-5-4-17-42-20-23)31(32-34(48)43-38(53)46(36(32)50)27-12-8-25(40)9-13-27)33-35(49)44-39(54)47(37(33)51)28-14-10-26(41)11-15-28/h4-5,7-17,19-20,29,31,50-51H,2-3,6,18,21H2,1H3,(H,43,48,53)(H,44,49,54)/t29-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 768.87 g/mol, XLogP of 7.10, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 99657041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).