2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine

C23H29F2N5O5S2 — CID 122492038

About 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine

2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122492038) has the molecular formula C23H29F2N5O5S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122492038
• Molecular Formula: C23H29F2N5O5S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine
• SMILES: COCCOCCOCCOc1cc(-c2nc(C(F)(F)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OC
• InChI: InChI=1S/C23H29F2N5O5S2/c1-14-20(23(24,25)37-22-28-18(26)13-19(27)29-22)30-21(36-14)15-4-5-16(32-3)17(12-15)35-11-10-34-9-8-33-7-6-31-2/h4-5,12-13H,6-11H2,1-3H3,(H4,26,27,28,29)
• InChIKey: ZSNOJQVEPQAAIW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 136.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The IUPAC name of 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine (CID 122492038) is 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine is COCCOCCOCCOc1cc(-c2nc(C(F)(F)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OC.

What is the InChIKey of 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The InChIKey is ZSNOJQVEPQAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O5S2/c1-14-20(23(24,25)37-22-28-18(26)13-19(27)29-22)30-21(36-14)15-4-5-16(32-3)17(12-15)35-11-10-34-9-8-33-7-6-31-2/h4-5,12-13H,6-11H2,1-3H3,(H4,26,27,28,29).

What are the key properties of 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 557.65 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).