4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

C20H25F2N5O2S — CID 122340585

IUPAC4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H25F2N5O2S/c1-15-23-19(25-4-2-3-5-25)13-20(24-15)26-6-8-27(9-7-26)30(28,29)14-16-10-17(21)12-18(22)11-16/h10-13H,2-9,14H2,1H3
InChIKeyRNPJIDYCJIHSMQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.32
Rot. Bonds5

About 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 122340585) has the molecular formula C20H25F2N5O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID122340585
Molecular FormulaC20H25F2N5O2S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H25F2N5O2S/c1-15-23-19(25-4-2-3-5-25)13-20(24-15)26-6-8-27(9-7-26)30(28,29)14-16-10-17(21)12-18(22)11-16/h10-13H,2-9,14H2,1H3
InChIKeyRNPJIDYCJIHSMQ-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345247
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340404
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122341200
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
6-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342817
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
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122350473
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (CID 122340585) is 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)n1.
What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is RNPJIDYCJIHSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2S/c1-15-23-19(25-4-2-3-5-25)13-20(24-15)26-6-8-27(9-7-26)30(28,29)14-16-10-17(21)12-18(22)11-16/h10-13H,2-9,14H2,1H3.
What are the key properties of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 437.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122340585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).