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

C27H30FN11O2 — CID 146468383

IUPAC[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(C(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H30FN11O2/c28-19-16-18(26(40)37-7-5-30-6-8-37)3-4-20(19)36-12-9-35(10-13-36)11-14-38-17-31-22-24(38)33-27(29)39-25(22)32-23(34-39)21-2-1-15-41-21/h1-4,15-17,30H,5-14H2,(H2,29,33)
InChIKeyUFWFJNVBXSSDFX-UHFFFAOYSA-N
MW559.61 g/mol
LogP1.32
Rot. Bonds6

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

[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone (PubChem CID 146468383) has the molecular formula C27H30FN11O2 and a molecular weight of 559.61 g/mol. Its IUPAC name is [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
PubChem CID146468383
Molecular FormulaC27H30FN11O2
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC Name[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(C(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H30FN11O2/c28-19-16-18(26(40)37-7-5-30-6-8-37)3-4-20(19)36-12-9-35(10-13-36)11-14-38-17-31-22-24(38)33-27(29)39-25(22)32-23(34-39)21-2-1-15-41-21/h1-4,15-17,30H,5-14H2,(H2,29,33)
InChIKeyUFWFJNVBXSSDFX-UHFFFAOYSA-N
XLogP1.32
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone (CID 146468383) is [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone is Nc1nc2c(ncn2CCN2CCN(c3ccc(C(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The InChIKey is UFWFJNVBXSSDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN11O2/c28-19-16-18(26(40)37-7-5-30-6-8-37)3-4-20(19)36-12-9-35(10-13-36)11-14-38-17-31-22-24(38)33-27(29)39-25(22)32-23(34-39)21-2-1-15-41-21/h1-4,15-17,30H,5-14H2,(H2,29,33).
What are the key properties of [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone has a molecular weight of 559.61 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 146468383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).