4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C26H33F5N6O2S — CID 176586748

IUPAC4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(C2CCNCC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(NC3CCCC3(F)F)n2)CC1
InChIInChI=1S/C26H33F5N6O2S/c27-25(28)11-1-2-22(25)35-23-21(26(29,30)31)16-33-24(36-23)34-19-9-14-37(15-10-19)40(38,39)20-5-3-17(4-6-20)18-7-12-32-13-8-18/h3-6,16,18-19,22,32H,1-2,7-15H2,(H2,33,34,35,36)
InChIKeyYAMXJBPDTGDAMR-UHFFFAOYSA-N
MW588.65 g/mol
LogP4.83
Rot. Bonds7

About 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 176586748) has the molecular formula C26H33F5N6O2S and a molecular weight of 588.65 g/mol. Its IUPAC name is 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID176586748
Molecular FormulaC26H33F5N6O2S
Molecular Weight588.65 g/mol
Exact Mass588.23
IUPAC Name4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(C2CCNCC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(NC3CCCC3(F)F)n2)CC1
InChIInChI=1S/C26H33F5N6O2S/c27-25(28)11-1-2-22(25)35-23-21(26(29,30)31)16-33-24(36-23)34-19-9-14-37(15-10-19)40(38,39)20-5-3-17(4-6-20)18-7-12-32-13-8-18/h3-6,16,18-19,22,32H,1-2,7-15H2,(H2,33,34,35,36)
InChIKeyYAMXJBPDTGDAMR-UHFFFAOYSA-N
XLogP4.83
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444998
4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide
CID 170235838
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 170444300
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164855022
N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 176586806
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 164581781
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
1-(4-cyclohexylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979767
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
CID 175591880
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 176586748) is 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is O=S(=O)(c1ccc(C2CCNCC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(NC3CCCC3(F)F)n2)CC1.
What is the InChIKey of 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is YAMXJBPDTGDAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F5N6O2S/c27-25(28)11-1-2-22(25)35-23-21(26(29,30)31)16-33-24(36-23)34-19-9-14-37(15-10-19)40(38,39)20-5-3-17(4-6-20)18-7-12-32-13-8-18/h3-6,16,18-19,22,32H,1-2,7-15H2,(H2,33,34,35,36).
What are the key properties of 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 588.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176586748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).