5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one

C49H54F2N18O6 — CID 158341130

About 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 158341130) has the molecular formula C49H54F2N18O6 and a molecular weight of 1029.09 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
• PubChem CID: 158341130
• Molecular Formula: C49H54F2N18O6
• Molecular Weight: 1029.09 g/mol
• Exact Mass: 1028.44
• IUPAC Name: 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
• SMILES: COCCn1c(=O)n(CCN2CCN(c3ccc(F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.Nc1nc2c(c3nc(-c4ccco4)nn13)n(CCO)c(=O)n2CCN1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H28FN9O3.C24H26FN9O3/c1-37-16-14-33-20-22(29-24(27)35-23(20)28-21(30-35)19-3-2-15-38-19)34(25(33)36)13-10-31-8-11-32(12-9-31)18-6-4-17(26)5-7-18;25-16-3-5-17(6-4-16)31-10-7-30(8-11-31)9-12-33-21-19(32(13-14-35)24(33)36)22-27-20(18-2-1-15-37-18)29-34(22)23(26)28-21/h2-7,15H,8-14,16H2,1H3,(H2,27,29);1-6,15,35H,7-14H2,(H2,26,28)
• InChIKey: GREDIFJCWPAPDX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 260.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.09
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one (CID 158341130) is 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one is COCCn1c(=O)n(CCN2CCN(c3ccc(F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.Nc1nc2c(c3nc(-c4ccco4)nn13)n(CCO)c(=O)n2CCN1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?

The InChIKey is GREDIFJCWPAPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O3.C24H26FN9O3/c1-37-16-14-33-20-22(29-24(27)35-23(20)28-21(30-35)19-3-2-15-38-19)34(25(33)36)13-10-31-8-11-32(12-9-31)18-6-4-17(26)5-7-18;25-16-3-5-17(6-4-16)31-10-7-30(8-11-31)9-12-33-21-19(32(13-14-35)24(33)36)22-27-20(18-2-1-15-37-18)29-34(22)23(26)28-21/h2-7,15H,8-14,16H2,1H3,(H2,27,29);1-6,15,35H,7-14H2,(H2,26,28).

What are the key properties of 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 1029.09 g/mol, XLogP of 2.73, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-hydroxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one;5-amino-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-(2-methoxyethyl)-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 158341130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).