2-[[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]ethoxymethanetriol

C23H29FN10O6 — CID 155277402

IUPAC2-[[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]ethoxymethanetriol
SMILESCN(CCN1CCN(c2ncc(OCCOC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C23H29FN10O6/c1-31(17-13-18-28-19(21-26-2-9-39-21)30-34(18)22(25)29-17)3-4-32-5-7-33(8-6-32)20-16(24)12-15(14-27-20)38-10-11-40-23(35,36)37/h2,9,12-14,35-37H,3-8,10-11H2,1H3,(H2,25,29)
InChIKeyNFVVQITXXRBSNI-UHFFFAOYSA-N
MW560.55 g/mol
LogP-0.86
Rot. Bonds11

About 2-[[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]ethoxymethanetriol

2-[[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]ethoxymethanetriol (PubChem CID 155277402) has the molecular formula C23H29FN10O6 and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-[[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]ethoxymethanetriol.

Molecular Properties

Compound Name2-[[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]ethoxymethanetriol
PubChem CID155277402
Molecular FormulaC23H29FN10O6
Molecular Weight560.55 g/mol
Exact Mass560.23
IUPAC Name2-[[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]ethoxymethanetriol
SMILESCN(CCN1CCN(c2ncc(OCCOC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C23H29FN10O6/c1-31(17-13-18-28-19(21-26-2-9-39-21)30-34(18)22(25)29-17)3-4-32-5-7-33(8-6-32)20-16(24)12-15(14-27-20)38-10-11-40-23(35,36)37/h2,9,12-14,35-37H,3-8,10-11H2,1H3,(H2,25,29)
InChIKeyNFVVQITXXRBSNI-UHFFFAOYSA-N
XLogP-0.86
TPSA196.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[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]ethoxymethanetriol 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 2-[[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]ethoxymethanetriol?
The IUPAC name of 2-[[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]ethoxymethanetriol (CID 155277402) is 2-[[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]ethoxymethanetriol.
What is the SMILES notation for 2-[[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]ethoxymethanetriol?
The canonical SMILES for 2-[[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]ethoxymethanetriol is CN(CCN1CCN(c2ncc(OCCOC(O)(O)O)cc2F)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.
What is the InChIKey of 2-[[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]ethoxymethanetriol?
The InChIKey is NFVVQITXXRBSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN10O6/c1-31(17-13-18-28-19(21-26-2-9-39-21)30-34(18)22(25)29-17)3-4-32-5-7-33(8-6-32)20-16(24)12-15(14-27-20)38-10-11-40-23(35,36)37/h2,9,12-14,35-37H,3-8,10-11H2,1H3,(H2,25,29).
What are the key properties of 2-[[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]ethoxymethanetriol?
2-[[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]ethoxymethanetriol has a molecular weight of 560.55 g/mol, XLogP of -0.86, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]ethoxymethanetriol is sourced from PubChem (CID 155277402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).