3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

C26H24FN11O — CID 155579687

IUPAC3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C26H24FN11O/c27-18-5-4-17(25-30-7-14-39-25)15-20(18)36-11-8-35(9-12-36)10-13-37-16-31-21-23(37)33-26(28)38-24(21)32-22(34-38)19-3-1-2-6-29-19/h1-7,14-16H,8-13H2,(H2,28,33)
InChIKeyRGDSLVMVQQBGGU-UHFFFAOYSA-N
MW525.55 g/mol
LogP2.73
Rot. Bonds6

About 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 155579687) has the molecular formula C26H24FN11O and a molecular weight of 525.55 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID155579687
Molecular FormulaC26H24FN11O
Molecular Weight525.55 g/mol
Exact Mass525.21
IUPAC Name3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C26H24FN11O/c27-18-5-4-17(25-30-7-14-39-25)15-20(18)36-11-8-35(9-12-36)10-13-37-16-31-21-23(37)33-26(28)38-24(21)32-22(34-38)19-3-1-2-6-29-19/h1-7,14-16H,8-13H2,(H2,28,33)
InChIKeyRGDSLVMVQQBGGU-UHFFFAOYSA-N
XLogP2.73
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 155579687) is 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12.
What is the InChIKey of 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is RGDSLVMVQQBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN11O/c27-18-5-4-17(25-30-7-14-39-25)15-20(18)36-11-8-35(9-12-36)10-13-37-16-31-21-23(37)33-26(28)38-24(21)32-22(34-38)19-3-1-2-6-29-19/h1-7,14-16H,8-13H2,(H2,28,33).
What are the key properties of 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 525.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 155579687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).