4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

C21H25FN6O2S — CID 110266270

IUPAC4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC1c1nc(N(C)C)ncc1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN6O2S/c1-13-20(14(2)26-25-13)31(29,30)28-11-5-6-18(28)19-17(12-23-21(24-19)27(3)4)15-7-9-16(22)10-8-15/h7-10,12,18H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyNHJLHVNCCNDIQQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.21
Rot. Bonds5

About 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 110266270) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID110266270
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC1c1nc(N(C)C)ncc1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN6O2S/c1-13-20(14(2)26-25-13)31(29,30)28-11-5-6-18(28)19-17(12-23-21(24-19)27(3)4)15-7-9-16(22)10-8-15/h7-10,12,18H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyNHJLHVNCCNDIQQ-UHFFFAOYSA-N
XLogP3.21
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616329
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304
[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617790
[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 92617846
(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616167
4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92616128
4-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N,N-dimethyl-5-phenylpyrimidin-2-amine
CID 92616640
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617728
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole
CID 92628820

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (CID 110266270) is 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC1c1nc(N(C)C)ncc1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is NHJLHVNCCNDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-13-20(14(2)26-25-13)31(29,30)28-11-5-6-18(28)19-17(12-23-21(24-19)27(3)4)15-7-9-16(22)10-8-15/h7-10,12,18H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 444.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 110266270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).