2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide

C19H24FN5O3S — CID 139556893

IUPAC2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(N)=O)n1
InChIInChI=1S/C19H24FN5O3S/c1-12(2)16-11-24(13-4-5-14(20)17(10-13)29(3,27)28)8-9-25(16)19-22-7-6-15(23-19)18(21)26/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,21,26)
InChIKeyFZRJTNPDLMVCEC-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 139556893) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID139556893
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(N)=O)n1
InChIInChI=1S/C19H24FN5O3S/c1-12(2)16-11-24(13-4-5-14(20)17(10-13)29(3,27)28)8-9-25(16)19-22-7-6-15(23-19)18(21)26/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,21,26)
InChIKeyFZRJTNPDLMVCEC-UHFFFAOYSA-N
XLogP1.47
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
CID 118872032
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 130305015
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
CID 157130503
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 130308282

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide (CID 139556893) is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(N)=O)n1.
What is the InChIKey of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is FZRJTNPDLMVCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-12(2)16-11-24(13-4-5-14(20)17(10-13)29(3,27)28)8-9-25(16)19-22-7-6-15(23-19)18(21)26/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,21,26).
What are the key properties of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide?
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).