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

C27H33FN4O4S — CID 58199706

IUPACN-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C27H33FN4O4S/c1-36-26-9-7-20(17-21(26)18-32(37(2,34)35)22-10-13-29-14-11-22)24-12-15-30-27(31-24)5-3-4-19-6-8-25(33)23(28)16-19/h6-9,12,15-17,22,29,33H,3-5,10-11,13-14,18H2,1-2H3
InChIKeyGWQCWVVCLPHICH-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.69
Rot. Bonds10

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

N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199706) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199706
Molecular FormulaC27H33FN4O4S
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC NameN-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C27H33FN4O4S/c1-36-26-9-7-20(17-21(26)18-32(37(2,34)35)22-10-13-29-14-11-22)24-12-15-30-27(31-24)5-3-4-19-6-8-25(33)23(28)16-19/h6-9,12,15-17,22,29,33H,3-5,10-11,13-14,18H2,1-2H3
InChIKeyGWQCWVVCLPHICH-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

(1R)-2-[[6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918481
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 74767656
2-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenol
CID 135509970
4-[4-(4-Methoxyphenyl)-2-pyrimidinyl]benzenol
CID 1479927
N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3232886
N-[3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 3234373
N-[3-[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 3234429
N-[3-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 3234816
N-[3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3235328
N-[2-fluoro-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 134137436
2-[5-(4-Methoxy-3-methylphenyl)-2-methylpyrimidin-4-yl]phenol
CID 135960808
2-[2-Amino-5-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]phenol
CID 135960809

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199706) is N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is COc1ccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)cc1CN(C1CCNCC1)S(C)(=O)=O.
What is the InChIKey of N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is GWQCWVVCLPHICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c1-36-26-9-7-20(17-21(26)18-32(37(2,34)35)22-10-13-29-14-11-22)24-12-15-30-27(31-24)5-3-4-19-6-8-25(33)23(28)16-19/h6-9,12,15-17,22,29,33H,3-5,10-11,13-14,18H2,1-2H3.
What are the key properties of N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]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-[[5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]-2-methoxyphenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).