4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C27H27ClN6O4S — CID 25254124

IUPAC4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3nc(N)c(Cl)c(Nc4ccccc4S(C)(=O)=O)n3)cc2C)cc1
InChIInChI=1S/C27H27ClN6O4S/c1-15-13-20(21(38-3)14-18(15)16-9-11-17(12-10-16)26(35)30-2)32-27-33-24(29)23(28)25(34-27)31-19-7-5-6-8-22(19)39(4,36)37/h5-14H,1-4H3,(H,30,35)(H4,29,31,32,33,34)
InChIKeySBIITSGNJQDTDH-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.95
Rot. Bonds8

About 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25254124) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25254124
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Name4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3nc(N)c(Cl)c(Nc4ccccc4S(C)(=O)=O)n3)cc2C)cc1
InChIInChI=1S/C27H27ClN6O4S/c1-15-13-20(21(38-3)14-18(15)16-9-11-17(12-10-16)26(35)30-2)32-27-33-24(29)23(28)25(34-27)31-19-7-5-6-8-22(19)39(4,36)37/h5-14H,1-4H3,(H,30,35)(H4,29,31,32,33,34)
InChIKeySBIITSGNJQDTDH-UHFFFAOYSA-N
XLogP4.95
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 68894280
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide
CID 143775055
1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
CID 25265404
[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 25253640
4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-N-methylbenzamide
CID 162626905
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide
CID 161484587
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 143775013
N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
CID 25160284

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25254124) is 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3nc(N)c(Cl)c(Nc4ccccc4S(C)(=O)=O)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is SBIITSGNJQDTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-15-13-20(21(38-3)14-18(15)16-9-11-17(12-10-16)26(35)30-2)32-27-33-24(29)23(28)25(34-27)31-19-7-5-6-8-22(19)39(4,36)37/h5-14H,1-4H3,(H,30,35)(H4,29,31,32,33,34).
What are the key properties of 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 567.07 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25254124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).