1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene

C129H166ClF6N25O24SSi2 — CID 172938680

About 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene

1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene (PubChem CID 172938680) has the molecular formula C129H166ClF6N25O24SSi2 and a molecular weight of 2688.58 g/mol. Its IUPAC name is 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene.

Molecular Properties

• Compound Name: 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene
• PubChem CID: 172938680
• Molecular Formula: C129H166ClF6N25O24SSi2
• Molecular Weight: 2688.58 g/mol
• Exact Mass: 2686.14
• IUPAC Name: 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene
• SMILES: C=CCc1ccc(F)cc1.CCCn1c(=O)c2[nH]c(-c3cnn(CC4=NOC(Cc5ccc(F)cc5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4=NOC(Cc5ccc(F)cc5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCOC(=O)/C(Cl)=N/O.CCOC(=O)C1=NOC(Cc2ccc(F)cc2)C1.CCOC(=O)CN.CS(=O)(=O)OCC1=NOC(Cc2ccc(F)cc2)C1.OCC1=NOC(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C31H42FN7O4Si.C25H28FN7O3.C20H32N6O3Si.C13H14FNO3.C12H14FNO4S.C11H12FNO2.C9H9F.C4H6ClNO3.C4H9NO2/c1-6-12-37-29-27(30(40)38(13-7-2)31(37)41)39(21-42-14-15-44(3,4)5)28(34-29)23-18-33-36(19-23)20-25-17-26(43-35-25)16-22-8-10-24(32)11-9-22;1-3-9-32-23-21(24(34)33(10-4-2)25(32)35)28-22(29-23)17-13-27-31(14-17)15-19-12-20(36-30-19)11-16-5-7-18(26)8-6-16;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-2-17-13(16)12-8-11(18-15-12)7-9-3-5-10(14)6-4-9;1-19(15,16)17-8-11-7-12(18-14-11)6-9-2-4-10(13)5-3-9;12-9-3-1-8(2-4-9)5-11-6-10(7-14)13-15-11;1-2-3-8-4-6-9(10)7-5-8;1-2-9-4(7)3(5)6-8;1-2-7-4(6)3-5/h8-11,18-19,26H,6-7,12-17,20-21H2,1-5H3;5-8,13-14,20H,3-4,9-12,15H2,1-2H3,(H,28,29);12-13H,6-11,14H2,1-5H3,(H,21,22);3-6,11H,2,7-8H2,1H3;2-5,12H,6-8H2,1H3;1-4,11,14H,5-7H2;2,4-7H,1,3H2;8H,2H2,1H3;2-3,5H2,1H3/b;;;;;;;6-3-
• InChIKey: HCCHHBWGQTXQDC-ACTCBAJASA-N
• XLogP: 18.57
• TPSA: 588.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 47
• Rotatable Bonds: 51
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.58
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene?

The IUPAC name of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene (CID 172938680) is 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene.

What is the SMILES notation for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene?

The canonical SMILES for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene is C=CCc1ccc(F)cc1.CCCn1c(=O)c2[nH]c(-c3cnn(CC4=NOC(Cc5ccc(F)cc5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC4=NOC(Cc5ccc(F)cc5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCOC(=O)/C(Cl)=N/O.CCOC(=O)C1=NOC(Cc2ccc(F)cc2)C1.CCOC(=O)CN.CS(=O)(=O)OCC1=NOC(Cc2ccc(F)cc2)C1.OCC1=NOC(Cc2ccc(F)cc2)C1.

What is the InChIKey of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene?

The InChIKey is HCCHHBWGQTXQDC-ACTCBAJASA-N. The full InChI is InChI=1S/C31H42FN7O4Si.C25H28FN7O3.C20H32N6O3Si.C13H14FNO3.C12H14FNO4S.C11H12FNO2.C9H9F.C4H6ClNO3.C4H9NO2/c1-6-12-37-29-27(30(40)38(13-7-2)31(37)41)39(21-42-14-15-44(3,4)5)28(34-29)23-18-33-36(19-23)20-25-17-26(43-35-25)16-22-8-10-24(32)11-9-22;1-3-9-32-23-21(24(34)33(10-4-2)25(32)35)28-22(29-23)17-13-27-31(14-17)15-19-12-20(36-30-19)11-16-5-7-18(26)8-6-16;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;1-2-17-13(16)12-8-11(18-15-12)7-9-3-5-10(14)6-4-9;1-19(15,16)17-8-11-7-12(18-14-11)6-9-2-4-10(13)5-3-9;12-9-3-1-8(2-4-9)5-11-6-10(7-14)13-15-11;1-2-3-8-4-6-9(10)7-5-8;1-2-9-4(7)3(5)6-8;1-2-7-4(6)3-5/h8-11,18-19,26H,6-7,12-17,20-21H2,1-5H3;5-8,13-14,20H,3-4,9-12,15H2,1-2H3,(H,28,29);12-13H,6-11,14H2,1-5H3,(H,21,22);3-6,11H,2,7-8H2,1H3;2-5,12H,6-8H2,1H3;1-4,11,14H,5-7H2;2,4-7H,1,3H2;8H,2H2,1H3;2-3,5H2,1H3/b;;;;;;;6-3-;.

What are the key properties of 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene?

1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene has a molecular weight of 2688.58 g/mol, XLogP of 18.57, 51 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethyl 2-aminoacetate;ethyl (2Z)-2-chloro-2-hydroxyiminoacetate;ethyl 5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanol;[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl methanesulfonate;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[[5-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-fluoro-4-prop-2-enylbenzene is sourced from PubChem (CID 172938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).