1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol

C23H29FN10O10 — CID 155277396

IUPAC1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol
SMILESCN(CCN1CCN(c2ncc(OC(O)(O)C(O)(O)OC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C23H29FN10O10/c1-31(15-11-16-28-17(19-26-2-9-42-19)30-34(16)20(25)29-15)3-4-32-5-7-33(8-6-32)18-14(24)10-13(12-27-18)43-21(35,36)22(37,38)44-23(39,40)41/h2,9-12,35-41H,3-8H2,1H3,(H2,25,29)
InChIKeySGXIRZCUKXRTIJ-UHFFFAOYSA-N
MW624.54 g/mol
LogP-3.59
Rot. Bonds11

About 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol

1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol (PubChem CID 155277396) has the molecular formula C23H29FN10O10 and a molecular weight of 624.54 g/mol. Its IUPAC name is 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol
PubChem CID155277396
Molecular FormulaC23H29FN10O10
Molecular Weight624.54 g/mol
Exact Mass624.21
IUPAC Name1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol
SMILESCN(CCN1CCN(c2ncc(OC(O)(O)C(O)(O)OC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C23H29FN10O10/c1-31(15-11-16-28-17(19-26-2-9-42-19)30-34(16)20(25)29-15)3-4-32-5-7-33(8-6-32)18-14(24)10-13(12-27-18)43-21(35,36)22(37,38)44-23(39,40)41/h2,9-12,35-41H,3-8H2,1H3,(H2,25,29)
InChIKeySGXIRZCUKXRTIJ-UHFFFAOYSA-N
XLogP-3.59
TPSA277.81 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 5-3.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol?
The IUPAC name of 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol (CID 155277396) is 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol.
What is the SMILES notation for 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol?
The canonical SMILES for 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol is CN(CCN1CCN(c2ncc(OC(O)(O)C(O)(O)OC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.
What is the InChIKey of 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol?
The InChIKey is SGXIRZCUKXRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN10O10/c1-31(15-11-16-28-17(19-26-2-9-42-19)30-34(16)20(25)29-15)3-4-32-5-7-33(8-6-32)18-14(24)10-13(12-27-18)43-21(35,36)22(37,38)44-23(39,40)41/h2,9-12,35-41H,3-8H2,1H3,(H2,25,29).
What are the key properties of 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol?
1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol has a molecular weight of 624.54 g/mol, XLogP of -3.59, 11 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]oxy]-2-(trihydroxymethoxy)ethane-1,1,2,2-tetrol is sourced from PubChem (CID 155277396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).