6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C25H19FN8O — CID 155309096

IUPAC6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C)n1
InChIInChI=1S/C25H19FN8O/c1-5-19-29-11-16(14(3)33-19)22-20(21-23(27)30-12-31-24(21)34(22)4)15-6-7-18(17(26)10-15)35-25-28-9-8-13(2)32-25/h1,6-12H,2-4H3,(H2,27,30,31)
InChIKeyNQOSIRXKKFYSLT-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.99
Rot. Bonds4

About 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309096) has the molecular formula C25H19FN8O and a molecular weight of 466.48 g/mol. Its IUPAC name is 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155309096
Molecular FormulaC25H19FN8O
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C)n1
InChIInChI=1S/C25H19FN8O/c1-5-19-29-11-16(14(3)33-19)22-20(21-23(27)30-12-31-24(21)34(22)4)15-6-7-18(17(26)10-15)35-25-28-9-8-13(2)32-25/h1,6-12H,2-4H3,(H2,27,30,31)
InChIKeyNQOSIRXKKFYSLT-UHFFFAOYSA-N
XLogP3.99
TPSA117.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine 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 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155309096) is 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C)n1.
What is the InChIKey of 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NQOSIRXKKFYSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8O/c1-5-19-29-11-16(14(3)33-19)22-20(21-23(27)30-12-31-24(21)34(22)4)15-6-7-18(17(26)10-15)35-25-28-9-8-13(2)32-25/h1,6-12H,2-4H3,(H2,27,30,31).
What are the key properties of 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 466.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethynyl-4-methylpyrimidin-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).