4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium

C27H41N6O4S+ — CID 173073824

IUPAC4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3[NH+]3CCOCC3)CC2)nc1
InChIInChI=1S/C27H40N6O4S/c1-3-22-19-28-27(29-20-22)32-8-6-24(7-9-32)37-26-5-4-23(18-25(26)31-14-16-36-17-15-31)21-30-10-12-33(13-11-30)38(2,34)35/h4-5,18-20,24H,3,6-17,21H2,1-2H3/p+1
InChIKeyHDHVUNNUOUIZHT-UHFFFAOYSA-O
MW545.73 g/mol
LogP0.71
Rot. Bonds8

About 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium

4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium (PubChem CID 173073824) has the molecular formula C27H41N6O4S+ and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium
PubChem CID173073824
Molecular FormulaC27H41N6O4S+
Molecular Weight545.73 g/mol
Exact Mass545.29
IUPAC Name4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3[NH+]3CCOCC3)CC2)nc1
InChIInChI=1S/C27H40N6O4S/c1-3-22-19-28-27(29-20-22)32-8-6-24(7-9-32)37-26-5-4-23(18-25(26)31-14-16-36-17-15-31)21-30-10-12-33(13-11-30)38(2,34)35/h4-5,18-20,24H,3,6-17,21H2,1-2H3/p+1
InChIKeyHDHVUNNUOUIZHT-UHFFFAOYSA-O
XLogP0.71
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 58483518
2-[4-[2-chloro-4-[(1-methylsulfonylazetidin-3-yl)methyl]phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 142716950
5-ethyl-2-[4-[2-[(E)-3-methoxyprop-1-enyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;5-ethyl-2-[4-[2-(3-methoxypropyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine;methane
CID 162172647
N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
CID 91497236
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 66874331
N-[4-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-3-(3-methoxypropyl)phenyl]methyl]piperazin-1-yl]-N-methylhydroxylamine
CID 143877125
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
CID 42613997
4-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-N-methylpiperazin-1-amine
CID 143877131
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
2-[4-(1,2-dihydropyridin-4-yloxy)piperidin-1-yl]-5-ethylpyrimidine
CID 142711209

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium?
The IUPAC name of 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium (CID 173073824) is 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium is CCc1cnc(N2CCC(Oc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3[NH+]3CCOCC3)CC2)nc1.
What is the InChIKey of 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium?
The InChIKey is HDHVUNNUOUIZHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H40N6O4S/c1-3-22-19-28-27(29-20-22)32-8-6-24(7-9-32)37-26-5-4-23(18-25(26)31-14-16-36-17-15-31)21-30-10-12-33(13-11-30)38(2,34)35/h4-5,18-20,24H,3,6-17,21H2,1-2H3/p+1.
What are the key properties of 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium?
4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium has a molecular weight of 545.73 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]morpholin-4-ium is sourced from PubChem (CID 173073824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).