5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one

C28H32F3N9O4 — CID 162564164

IUPAC5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCCCOc1ccc(N2CCN(CCn3c(=O)n(CC(F)(F)F)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C28H32F3N9O4/c1-42-15-3-17-43-20-7-5-19(6-8-20)37-12-9-36(10-13-37)11-14-38-24-22(39(27(38)41)18-28(29,30)31)25-33-23(21-4-2-16-44-21)35-40(25)26(32)34-24/h2,4-8,16H,3,9-15,17-18H2,1H3,(H2,32,34)
InChIKeyLKKAXRLHQHINBM-UHFFFAOYSA-N
MW615.62 g/mol
LogP2.88
Rot. Bonds11

About 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 162564164) has the molecular formula C28H32F3N9O4 and a molecular weight of 615.62 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID162564164
Molecular FormulaC28H32F3N9O4
Molecular Weight615.62 g/mol
Exact Mass615.25
IUPAC Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCCCOc1ccc(N2CCN(CCn3c(=O)n(CC(F)(F)F)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C28H32F3N9O4/c1-42-15-3-17-43-20-7-5-19(6-8-20)37-12-9-36(10-13-37)11-14-38-24-22(39(27(38)41)18-28(29,30)31)25-33-23(21-4-2-16-44-21)35-40(25)26(32)34-24/h2,4-8,16H,3,9-15,17-18H2,1H3,(H2,32,34)
InChIKeyLKKAXRLHQHINBM-UHFFFAOYSA-N
XLogP2.88
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one (CID 162564164) is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one is COCCCOc1ccc(N2CCN(CCn3c(=O)n(CC(F)(F)F)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is LKKAXRLHQHINBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O4/c1-42-15-3-17-43-20-7-5-19(6-8-20)37-12-9-36(10-13-37)11-14-38-24-22(39(27(38)41)18-28(29,30)31)25-33-23(21-4-2-16-44-21)35-40(25)26(32)34-24/h2,4-8,16H,3,9-15,17-18H2,1H3,(H2,32,34).
What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 615.62 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 162564164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).