N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide

C20H25FN6O3S3 — CID 73292702

About N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide

N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide (PubChem CID 73292702) has the molecular formula C20H25FN6O3S3 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide
• PubChem CID: 73292702
• Molecular Formula: C20H25FN6O3S3
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.11
• IUPAC Name: N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide
• SMILES: CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
• InChI: InChI=1S/C20H25FN6O3S3/c1-3-4-16-15(11-31-20-26-17(22)10-18(23)27-20)25-19(32-16)12-7-13(21)9-14(8-12)30-6-5-24-33(2,28)29/h7-10,24H,3-6,11H2,1-2H3,(H4,22,23,26,27)
• InChIKey: VZMDEJBFLZUPFK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 146.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide (CID 73292702) is N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide is CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1.

What is the InChIKey of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide?

The InChIKey is VZMDEJBFLZUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S3/c1-3-4-16-15(11-31-20-26-17(22)10-18(23)27-20)25-19(32-16)12-7-13(21)9-14(8-12)30-6-5-24-33(2,28)29/h7-10,24H,3-6,11H2,1-2H3,(H4,22,23,26,27).

What are the key properties of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide?

N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-5-fluorophenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 73292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).