N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide

C22H27BrN6O3S2 — CID 173083669

About N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide

N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide (PubChem CID 173083669) has the molecular formula C22H27BrN6O3S2 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide
• PubChem CID: 173083669
• Molecular Formula: C22H27BrN6O3S2
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.08
• IUPAC Name: N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N=S(C)c2ccc(Nc3ncc(Br)c(N[C@H](C)C(C)(C)O)n3)cc2)nc1
• InChI: InChI=1S/C22H27BrN6O3S2/c1-14-6-11-19(24-12-14)34(31,32)29-33(5)17-9-7-16(8-10-17)27-21-25-13-18(23)20(28-21)26-15(2)22(3,4)30/h6-13,15,30H,1-5H3,(H2,25,26,27,28)/t15-,33?/m1/s1
• InChIKey: JOIADAGCOBLGCE-FJNJALAMSA-N
• XLogP: 4.44
• TPSA: 129.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide (CID 173083669) is N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide is Cc1ccc(S(=O)(=O)N=S(C)c2ccc(Nc3ncc(Br)c(N[C@H](C)C(C)(C)O)n3)cc2)nc1.

What is the InChIKey of N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide?

The InChIKey is JOIADAGCOBLGCE-FJNJALAMSA-N. The full InChI is InChI=1S/C22H27BrN6O3S2/c1-14-6-11-19(24-12-14)34(31,32)29-33(5)17-9-7-16(8-10-17)27-21-25-13-18(23)20(28-21)26-15(2)22(3,4)30/h6-13,15,30H,1-5H3,(H2,25,26,27,28)/t15-,33?/m1/s1.

What are the key properties of N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide?

N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide has a molecular weight of 567.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 173083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).