N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C27H33FN4O4S — CID 58199748

IUPACN-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1cc(CCCc2ncc(F)c(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C27H33FN4O4S/c1-36-25-16-19(9-10-24(25)33)5-4-8-26-30-17-23(28)27(31-26)21-7-3-6-20(15-21)18-32(37(2,34)35)22-11-13-29-14-12-22/h3,6-7,9-10,15-17,22,29,33H,4-5,8,11-14,18H2,1-2H3
InChIKeyJCCFTGPJNJFTEI-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.69
Rot. Bonds10

About N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199748) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199748
Molecular FormulaC27H33FN4O4S
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC NameN-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1cc(CCCc2ncc(F)c(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C27H33FN4O4S/c1-36-25-16-19(9-10-24(25)33)5-4-8-26-30-17-23(28)27(31-26)21-7-3-6-20(15-21)18-32(37(2,34)35)22-11-13-29-14-12-22/h3,6-7,9-10,15-17,22,29,33H,4-5,8,11-14,18H2,1-2H3
InChIKeyJCCFTGPJNJFTEI-UHFFFAOYSA-N
XLogP3.69
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
CID 71610972
N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
CID 86766663
5-[[4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol
CID 45271157
2-Methoxy-6-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methyl]phenol
CID 75463539
2-methoxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]phenol
CID 135477933
2-methoxy-4-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 135499811
2-Methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrimidin-4-yl]phenol
CID 135540481
2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenol
CID 135540493
2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrimidin-2-yl]phenol
CID 135545392
N-[[5-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199544
N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199706
5-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
CID 58199806

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199748) is N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is COc1cc(CCCc2ncc(F)c(-c3cccc(CN(C4CCNCC4)S(C)(=O)=O)c3)n2)ccc1O.
What is the InChIKey of N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is JCCFTGPJNJFTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c1-36-25-16-19(9-10-24(25)33)5-4-8-26-30-17-23(28)27(31-26)21-7-3-6-20(15-21)18-32(37(2,34)35)22-11-13-29-14-12-22/h3,6-7,9-10,15-17,22,29,33H,4-5,8,11-14,18H2,1-2H3.
What are the key properties of N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 528.65 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).