2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide

C28H28ClN5O4S — CID 134449957

IUPAC2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
SMILESCOc1ccc(CC(=O)Nc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C28H28ClN5O4S/c1-18(2)39(36,37)25-12-8-7-11-22(25)32-27-21(29)17-30-28(34-27)33-23-15-19(13-14-24(23)38-3)16-26(35)31-20-9-5-4-6-10-20/h4-15,17-18H,16H2,1-3H3,(H,31,35)(H2,30,32,33,34)
InChIKeyAVEONGWSGRNHSQ-UHFFFAOYSA-N
MW566.08 g/mol
LogP5.99
Rot. Bonds10

About 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide

2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide (PubChem CID 134449957) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
PubChem CID134449957
Molecular FormulaC28H28ClN5O4S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
SMILESCOc1ccc(CC(=O)Nc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C28H28ClN5O4S/c1-18(2)39(36,37)25-12-8-7-11-22(25)32-27-21(29)17-30-28(34-27)33-23-15-19(13-14-24(23)38-3)16-26(35)31-20-9-5-4-6-10-20/h4-15,17-18H,16H2,1-3H3,(H,31,35)(H2,30,32,33,34)
InChIKeyAVEONGWSGRNHSQ-UHFFFAOYSA-N
XLogP5.99
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
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-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
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-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145170237
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
CID 155547167
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
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
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide?
The IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide (CID 134449957) is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide is COc1ccc(CC(=O)Nc2ccccc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide?
The InChIKey is AVEONGWSGRNHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c1-18(2)39(36,37)25-12-8-7-11-22(25)32-27-21(29)17-30-28(34-27)33-23-15-19(13-14-24(23)38-3)16-26(35)31-20-9-5-4-6-10-20/h4-15,17-18H,16H2,1-3H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide?
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide has a molecular weight of 566.08 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide is sourced from PubChem (CID 134449957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).