N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide

C20H26N6O4S3 — CID 86223073

About N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide

N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 86223073) has the molecular formula C20H26N6O4S3 and a molecular weight of 510.67 g/mol. Its IUPAC name is N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
• PubChem CID: 86223073
• Molecular Formula: C20H26N6O4S3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
• SMILES: COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O
• InChI: InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1
• InChIKey: MBPWFMBRNJJXFY-GFCCVEGCSA-N
• XLogP: 2.86
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide (CID 86223073) is N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide is COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O.

What is the InChIKey of N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?

The InChIKey is MBPWFMBRNJJXFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N6O4S3/c1-11-18(12(2)32-20-24-16(21)10-17(22)25-20)26-19(31-11)13-5-6-14(29-3)15(9-13)30-8-7-23-33(4,27)28/h5-6,9-10,12,23H,7-8H2,1-4H3,(H4,21,22,24,25)/t12-/m1/s1.

What are the key properties of N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?

N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 510.67 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[4-[(1R)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 86223073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).