2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide

C25H27F4N5O4S — CID 145170264

IUPAC2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(C)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H27F4N5O4S/c1-14(2)39(36,37)21-12-17(26)6-7-18(21)32-22-15(3)13-31-24(34-22)33-19-11-16(5-8-20(19)38-4)9-10-30-23(35)25(27,28)29/h5-8,11-14H,9-10H2,1-4H3,(H,30,35)(H2,31,32,33,34)
InChIKeySUTZMUYNIGMHTA-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.82
Rot. Bonds10

About 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide (PubChem CID 145170264) has the molecular formula C25H27F4N5O4S and a molecular weight of 569.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide
PubChem CID145170264
Molecular FormulaC25H27F4N5O4S
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Name2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(C)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H27F4N5O4S/c1-14(2)39(36,37)21-12-17(26)6-7-18(21)32-22-15(3)13-31-24(34-22)33-19-11-16(5-8-20(19)38-4)9-10-30-23(35)25(27,28)29/h5-8,11-14H,9-10H2,1-4H3,(H,30,35)(H2,31,32,33,34)
InChIKeySUTZMUYNIGMHTA-UHFFFAOYSA-N
XLogP4.82
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 122629177
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449931
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 160600986
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[2-[3-(benzylamino)-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21282392
5-chloro-2-N-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
CID 161298186
4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol
CID 139323646
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145170237
methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate
CID 153395659

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide (CID 145170264) is 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide is COc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(C)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide?
The InChIKey is SUTZMUYNIGMHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O4S/c1-14(2)39(36,37)21-12-17(26)6-7-18(21)32-22-15(3)13-31-24(34-22)33-19-11-16(5-8-20(19)38-4)9-10-30-23(35)25(27,28)29/h5-8,11-14H,9-10H2,1-4H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide has a molecular weight of 569.58 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide is sourced from PubChem (CID 145170264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).