N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide

C24H24ClF4N5O4S — CID 122629177

IUPACN-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H24ClF4N5O4S/c1-13(2)39(36,37)19-6-4-5-16(26)20(19)33-21-15(25)12-31-23(34-21)32-17-11-14(7-8-18(17)38-3)9-10-30-22(35)24(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyBTFGJQYPFRKHES-UHFFFAOYSA-N
MW590.00 g/mol
LogP5.17
Rot. Bonds10

About N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 122629177) has the molecular formula C24H24ClF4N5O4S and a molecular weight of 590.00 g/mol. Its IUPAC name is N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID122629177
Molecular FormulaC24H24ClF4N5O4S
Molecular Weight590.00 g/mol
Exact Mass589.12
IUPAC NameN-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H24ClF4N5O4S/c1-13(2)39(36,37)19-6-4-5-16(26)20(19)33-21-15(25)12-31-23(34-21)32-17-11-14(7-8-18(17)38-3)9-10-30-22(35)24(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyBTFGJQYPFRKHES-UHFFFAOYSA-N
XLogP5.17
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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
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-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145170237
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
N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
CID 129281740
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
N-[2-[3-(benzylamino)-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21282392
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 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) is N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide is COc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is BTFGJQYPFRKHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N5O4S/c1-13(2)39(36,37)19-6-4-5-16(26)20(19)33-21-15(25)12-31-23(34-21)32-17-11-14(7-8-18(17)38-3)9-10-30-22(35)24(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 590.00 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122629177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).