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

C25H27F2N9O4 — CID 146467577

IUPAC3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(OCC(O)CO)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H27F2N9O4/c26-16-10-17(27)20(40-13-15(38)12-37)11-18(16)34-6-3-33(4-7-34)5-8-35-14-29-21-23(35)31-25(28)36-24(21)30-22(32-36)19-2-1-9-39-19/h1-2,9-11,14-15,37-38H,3-8,12-13H2,(H2,28,31)
InChIKeyQDHGTYUASDBUMV-UHFFFAOYSA-N
MW555.55 g/mol
LogP1.15
Rot. Bonds9

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

3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (PubChem CID 146467577) has the molecular formula C25H27F2N9O4 and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
PubChem CID146467577
Molecular FormulaC25H27F2N9O4
Molecular Weight555.55 g/mol
Exact Mass555.22
IUPAC Name3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(OCC(O)CO)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H27F2N9O4/c26-16-10-17(27)20(40-13-15(38)12-37)11-18(16)34-6-3-33(4-7-34)5-8-35-14-29-21-23(35)31-25(28)36-24(21)30-22(32-36)19-2-1-9-39-19/h1-2,9-11,14-15,37-38H,3-8,12-13H2,(H2,28,31)
InChIKeyQDHGTYUASDBUMV-UHFFFAOYSA-N
XLogP1.15
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?
The IUPAC name of 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (CID 146467577) is 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is Nc1nc2c(ncn2CCN2CCN(c3cc(OCC(O)CO)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?
The InChIKey is QDHGTYUASDBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O4/c26-16-10-17(27)20(40-13-15(38)12-37)11-18(16)34-6-3-33(4-7-34)5-8-35-14-29-21-23(35)31-25(28)36-24(21)30-22(32-36)19-2-1-9-39-19/h1-2,9-11,14-15,37-38H,3-8,12-13H2,(H2,28,31).
What are the key properties of 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?
3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol has a molecular weight of 555.55 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is sourced from PubChem (CID 146467577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).