2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C26H29ClN6O4S — CID 59764391

IUPAC2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC(C)C)cc2C)on1
InChIInChI=1S/C26H29ClN6O4S/c1-15(2)36-23-11-16(3)18(22-12-17(4)32-37-22)13-21(23)30-26-28-14-19(27)25(31-26)29-20-9-7-8-10-24(20)38(34,35)33(5)6/h7-15H,1-6H3,(H2,28,29,30,31)
InChIKeyMZOWQZDOUSCSGL-UHFFFAOYSA-N
MW557.08 g/mol
LogP5.93
Rot. Bonds9

About 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 59764391) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID59764391
Molecular FormulaC26H29ClN6O4S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC Name2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC(C)C)cc2C)on1
InChIInChI=1S/C26H29ClN6O4S/c1-15(2)36-23-11-16(3)18(22-12-17(4)32-37-22)13-21(23)30-26-28-14-19(27)25(31-26)29-20-9-7-8-10-24(20)38(34,35)33(5)6/h7-15H,1-6H3,(H2,28,29,30,31)
InChIKeyMZOWQZDOUSCSGL-UHFFFAOYSA-N
XLogP5.93
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 59764391) is 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC(C)C)cc2C)on1.
What is the InChIKey of 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MZOWQZDOUSCSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c1-15(2)36-23-11-16(3)18(22-12-17(4)32-37-22)13-21(23)30-26-28-14-19(27)25(31-26)29-20-9-7-8-10-24(20)38(34,35)33(5)6/h7-15H,1-6H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 557.08 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59764391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).