3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C27H30BrFN4O3S — CID 157376904

IUPAC3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCCCCNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C27H30BrFN4O3S/c1-2-3-16-30-27-31-22(18-24(32-27)19-6-8-20(28)9-7-19)12-15-26(34)25-5-4-17-33(25)37(35,36)23-13-10-21(29)11-14-23/h6-11,13-14,18,25H,2-5,12,15-17H2,1H3,(H,30,31,32)/t25-/m0/s1
InChIKeyBKKUECGUXARDIB-VWLOTQADSA-N
MW589.53 g/mol
LogP5.61
Rot. Bonds11

About 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 157376904) has the molecular formula C27H30BrFN4O3S and a molecular weight of 589.53 g/mol. Its IUPAC name is 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID157376904
Molecular FormulaC27H30BrFN4O3S
Molecular Weight589.53 g/mol
Exact Mass588.12
IUPAC Name3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCCCCNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C27H30BrFN4O3S/c1-2-3-16-30-27-31-22(18-24(32-27)19-6-8-20(28)9-7-19)12-15-26(34)25-5-4-17-33(25)37(35,36)23-13-10-21(29)11-14-23/h6-11,13-14,18,25H,2-5,12,15-17H2,1H3,(H,30,31,32)/t25-/m0/s1
InChIKeyBKKUECGUXARDIB-VWLOTQADSA-N
XLogP5.61
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 162068829
3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157342821
3-[6-(1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153071842
(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832690
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158245231
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159480886
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193676
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832261
3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159033064
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 157376904) is 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is CCCCNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is BKKUECGUXARDIB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30BrFN4O3S/c1-2-3-16-30-27-31-22(18-24(32-27)19-6-8-20(28)9-7-19)12-15-26(34)25-5-4-17-33(25)37(35,36)23-13-10-21(29)11-14-23/h6-11,13-14,18,25H,2-5,12,15-17H2,1H3,(H,30,31,32)/t25-/m0/s1.
What are the key properties of 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 589.53 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 157376904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).