2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine

C48H61FN14O6S5 — CID 157214497

About 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine

2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 157214497) has the molecular formula C48H61FN14O6S5 and a molecular weight of 1111.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 157214497
• Molecular Formula: C48H61FN14O6S5
• Molecular Weight: 1111.45 g/mol
• Exact Mass: 1110.36
• IUPAC Name: 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine
• SMILES: CCCc1sc(-c2ccc(OC)c(OCCOCCOCCSc3nc(N)cc(N)n3)c2)nc1CSc1nc(N)cc(N)n1.[2H]C([2H])(Sc1nc(N)cc(N)n1)c1nc(-c2ccc(OC)c(OCCF)c2)sc1CCC
• InChI: InChI=1S/C28H37N9O4S3.C20H24FN5O2S2/c1-3-4-21-18(16-43-28-36-24(31)15-25(32)37-28)33-26(44-21)17-5-6-19(38-2)20(13-17)41-10-9-39-7-8-40-11-12-42-27-34-22(29)14-23(30)35-27;1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H4,29,30,34,35)(H4,31,32,36,37);5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)/i;11D2
• InChIKey: ASGLLVMHRDXMLE-BUXXMDDVSA-N
• XLogP: 8.54
• TPSA: 314.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.45
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The IUPAC name of 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine (CID 157214497) is 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCOCCOCCSc3nc(N)cc(N)n3)c2)nc1CSc1nc(N)cc(N)n1.[2H]C([2H])(Sc1nc(N)cc(N)n1)c1nc(-c2ccc(OC)c(OCCF)c2)sc1CCC.

What is the InChIKey of 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

The InChIKey is ASGLLVMHRDXMLE-BUXXMDDVSA-N. The full InChI is InChI=1S/C28H37N9O4S3.C20H24FN5O2S2/c1-3-4-21-18(16-43-28-36-24(31)15-25(32)37-28)33-26(44-21)17-5-6-19(38-2)20(13-17)41-10-9-39-7-8-40-11-12-42-27-34-22(29)14-23(30)35-27;1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H4,29,30,34,35)(H4,31,32,36,37);5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)/i;11D2.

What are the key properties of 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine?

2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 1111.45 g/mol, XLogP of 8.54, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethoxy]ethoxy]ethylsulfanyl]pyrimidine-4,6-diamine;2-[dideuterio-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 157214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).