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

C20H25F2N5O2S — CID 122333171

IUPAC2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C20H25F2N5O2S/c1-15-12-19(25-6-2-3-7-25)24-20(23-15)26-8-10-27(11-9-26)30(28,29)14-16-13-17(21)4-5-18(16)22/h4-5,12-13H,2-3,6-11,14H2,1H3
InChIKeyKZKVZONXWSIRIA-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.32
Rot. Bonds5

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

2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 122333171) has the molecular formula C20H25F2N5O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID122333171
Molecular FormulaC20H25F2N5O2S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C20H25F2N5O2S/c1-15-12-19(25-6-2-3-7-25)24-20(23-15)26-8-10-27(11-9-26)30(28,29)14-16-13-17(21)4-5-18(16)22/h4-5,12-13H,2-3,6-11,14H2,1H3
InChIKeyKZKVZONXWSIRIA-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

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
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332439
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346744
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
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
4-methyl-2-piperidin-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
CID 122339903
1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122295785
6-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334206
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (CID 122333171) is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)n1.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is KZKVZONXWSIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2S/c1-15-12-19(25-6-2-3-7-25)24-20(23-15)26-8-10-27(11-9-26)30(28,29)14-16-13-17(21)4-5-18(16)22/h4-5,12-13H,2-3,6-11,14H2,1H3.
What are the key properties of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-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 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122333171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).