2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

C20H26FN5O2S — CID 122333164

IUPAC2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H26FN5O2S/c1-16-14-19(24-8-2-3-9-24)23-20(22-16)25-10-12-26(13-11-25)29(27,28)15-17-4-6-18(21)7-5-17/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyCNWOLPKNKXHCOX-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 122333164) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID122333164
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H26FN5O2S/c1-16-14-19(24-8-2-3-9-24)23-20(22-16)25-10-12-26(13-11-25)29(27,28)15-17-4-6-18(21)7-5-17/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyCNWOLPKNKXHCOX-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
4-methyl-6-piperidin-1-yl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122333431
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
4-methyl-2-piperidin-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
CID 122339903
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340585
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (CID 122333164) is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is CNWOLPKNKXHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-16-14-19(24-8-2-3-9-24)23-20(22-16)25-10-12-26(13-11-25)29(27,28)15-17-4-6-18(21)7-5-17/h4-7,14H,2-3,8-13,15H2,1H3.
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 419.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122333164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).