N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H26ClN5O4S — CID 159594881

About N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 159594881) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 159594881
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1ccc(C(=O)CC(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C23H26ClN5O4S/c1-14(2)11-20(30)15-9-10-21(33-3)19(12-15)27-23-25-13-16(24)22(28-23)26-17-7-5-6-8-18(17)29-34(4,31)32/h5-10,12-14,29H,11H2,1-4H3,(H2,25,26,27,28)
• InChIKey: MKSAXMMZJDZZCA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 159594881) is N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1ccc(C(=O)CC(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.

What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is MKSAXMMZJDZZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-14(2)11-20(30)15-9-10-21(33-3)19(12-15)27-23-25-13-16(24)22(28-23)26-17-7-5-6-8-18(17)29-34(4,31)32/h5-10,12-14,29H,11H2,1-4H3,(H2,25,26,27,28).

What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 504.01 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 159594881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).