1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate

C66H89ClF6N12O15 — CID 157266124

About 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate

1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate (PubChem CID 157266124) has the molecular formula C66H89ClF6N12O15 and a molecular weight of 1439.95 g/mol. Its IUPAC name is 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate.

Molecular Properties

• Compound Name: 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate
• PubChem CID: 157266124
• Molecular Formula: C66H89ClF6N12O15
• Molecular Weight: 1439.95 g/mol
• Exact Mass: 1438.62
• IUPAC Name: 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate
• SMILES: C.CCC(Cl)OC(=O)OCCOCCOCCOC.CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)CC(=O)OCCOCCOCCOC)n(CC)c1=O
• InChI: InChI=1S/C33H43F3N6O7.C21H21F3N6O2.C11H21ClO6.CH4/c1-5-11-41-31(44)28-30(40(7-3)32(41)45)38-29(24-20-37-39(22-24)21-23-9-8-10-25(18-23)33(34,35)36)42(28)26(6-2)19-27(43)49-17-16-48-15-14-47-13-12-46-4;1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24;1-3-10(12)18-11(13)17-9-8-16-7-6-15-5-4-14-2;/h8-10,18,20,22,26H,5-7,11-17,19,21H2,1-4H3;5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27);10H,3-9H2,1-2H3;1H4
• InChIKey: AYABPIKHABGRFJ-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 287.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.95
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate?

The IUPAC name of 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate (CID 157266124) is 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate.

What is the SMILES notation for 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate?

The canonical SMILES for 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate is C.CCC(Cl)OC(=O)OCCOCCOCCOC.CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(CC)CC(=O)OCCOCCOCCOC)n(CC)c1=O.

What is the InChIKey of 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate?

The InChIKey is AYABPIKHABGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N6O7.C21H21F3N6O2.C11H21ClO6.CH4/c1-5-11-41-31(44)28-30(40(7-3)32(41)45)38-29(24-20-37-39(22-24)21-23-9-8-10-25(18-23)33(34,35)36)42(28)26(6-2)19-27(43)49-17-16-48-15-14-47-13-12-46-4;1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24;1-3-10(12)18-11(13)17-9-8-16-7-6-15-5-4-14-2;/h8-10,18,20,22,26H,5-7,11-17,19,21H2,1-4H3;5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27);10H,3-9H2,1-2H3;1H4.

What are the key properties of 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate?

1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate has a molecular weight of 1439.95 g/mol, XLogP of 9.96, 36 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloropropyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate;3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione;methane;2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]pentanoate is sourced from PubChem (CID 157266124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).