2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C81H103N19O15S7 — CID 160835224

About 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 160835224) has the molecular formula C81H103N19O15S7 and a molecular weight of 1807.30 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• PubChem CID: 160835224
• Molecular Formula: C81H103N19O15S7
• Molecular Weight: 1807.30 g/mol
• Exact Mass: 1805.59
• IUPAC Name: 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• SMILES: COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C(Sc3nc(N)cc(N)n3)c3ccccc3)s2)ccc1OC.COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)ccc1OC.COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C3CC3)s2)ccc1OC
• InChI: InChI=1S/C33H39N9O5S3.C25H33N5O5S2.C23H31N5O5S2/c1-43-10-11-45-12-13-46-14-15-47-24-16-21(8-9-23(24)44-2)31-38-22(19-48-32-39-25(34)17-26(35)40-32)30(49-31)29(20-6-4-3-5-7-20)50-33-41-27(36)18-28(37)42-33;1-31-7-8-33-9-10-34-11-12-35-20-13-17(5-6-19(20)32-2)24-28-18(23(37-24)16-3-4-16)15-36-25-29-21(26)14-22(27)30-25;1-15-17(14-34-23-27-20(24)13-21(25)28-23)26-22(35-15)16-4-5-18(30-3)19(12-16)33-11-10-32-9-8-31-7-6-29-2/h3-9,16-18,29H,10-15,19H2,1-2H3,(H4,34,35,39,40)(H4,36,37,41,42);5-6,13-14,16H,3-4,7-12,15H2,1-2H3,(H4,26,27,29,30);4-5,12-13H,6-11,14H2,1-3H3,(H4,24,25,27,28)
• InChIKey: SHICDELOYRJLGY-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 488.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 50
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.30
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 160835224) is 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C(Sc3nc(N)cc(N)n3)c3ccccc3)s2)ccc1OC.COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)ccc1OC.COCCOCCOCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C3CC3)s2)ccc1OC.

What is the InChIKey of 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The InChIKey is SHICDELOYRJLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O5S3.C25H33N5O5S2.C23H31N5O5S2/c1-43-10-11-45-12-13-46-14-15-47-24-16-21(8-9-23(24)44-2)31-38-22(19-48-32-39-25(34)17-26(35)40-32)30(49-31)29(20-6-4-3-5-7-20)50-33-41-27(36)18-28(37)42-33;1-31-7-8-33-9-10-34-11-12-35-20-13-17(5-6-19(20)32-2)24-28-18(23(37-24)16-3-4-16)15-36-25-29-21(26)14-22(27)30-25;1-15-17(14-34-23-27-20(24)13-21(25)28-23)26-22(35-15)16-4-5-18(30-3)19(12-16)33-11-10-32-9-8-31-7-6-29-2/h3-9,16-18,29H,10-15,19H2,1-2H3,(H4,34,35,39,40)(H4,36,37,41,42);5-6,13-14,16H,3-4,7-12,15H2,1-2H3,(H4,26,27,29,30);4-5,12-13H,6-11,14H2,1-3H3,(H4,24,25,27,28).

What are the key properties of 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 1807.30 g/mol, XLogP of 12.39, 50 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 160835224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).