2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C25H20FN5O2 — CID 155310031

IUPAC2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC#Cc1cc(C)c(-c2nn3c(c2-c2ccc(Oc4nccc(C)n4)c(F)c2)COCC3)cn1
InChIInChI=1S/C25H20FN5O2/c1-4-18-11-15(2)19(13-28-18)24-23(21-14-32-10-9-31(21)30-24)17-5-6-22(20(26)12-17)33-25-27-8-7-16(3)29-25/h1,5-8,11-13H,9-10,14H2,2-3H3
InChIKeyOKYDGSFLFMIXHE-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.46
Rot. Bonds4

About 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 155310031) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID155310031
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC#Cc1cc(C)c(-c2nn3c(c2-c2ccc(Oc4nccc(C)n4)c(F)c2)COCC3)cn1
InChIInChI=1S/C25H20FN5O2/c1-4-18-11-15(2)19(13-28-18)24-23(21-14-32-10-9-31(21)30-24)17-5-6-22(20(26)12-17)33-25-27-8-7-16(3)29-25/h1,5-8,11-13H,9-10,14H2,2-3H3
InChIKeyOKYDGSFLFMIXHE-UHFFFAOYSA-N
XLogP4.46
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine 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-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 155310031) is 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is C#Cc1cc(C)c(-c2nn3c(c2-c2ccc(Oc4nccc(C)n4)c(F)c2)COCC3)cn1.
What is the InChIKey of 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is OKYDGSFLFMIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-4-18-11-15(2)19(13-28-18)24-23(21-14-32-10-9-31(21)30-24)17-5-6-22(20(26)12-17)33-25-27-8-7-16(3)29-25/h1,5-8,11-13H,9-10,14H2,2-3H3.
What are the key properties of 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 441.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethynyl-4-methyl-3-pyridinyl)-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 155310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).