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

C28H19FN8O — CID 155310029

IUPAC6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ncc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1
InChIInChI=1S/C28H19FN8O/c1-4-22-32-13-18-6-5-17(12-20(18)36-22)25-23(24-26(30)33-14-34-27(24)37(25)3)16-7-8-21(19(29)11-16)38-28-31-10-9-15(2)35-28/h1,5-14H,2-3H3,(H2,30,33,34)
InChIKeyJHWFMGOMLPHBJI-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.84
Rot. Bonds4

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

6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155310029) has the molecular formula C28H19FN8O and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155310029
Molecular FormulaC28H19FN8O
Molecular Weight502.51 g/mol
Exact Mass502.17
IUPAC Name6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ncc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1
InChIInChI=1S/C28H19FN8O/c1-4-22-32-13-18-6-5-17(12-20(18)36-22)25-23(24-26(30)33-14-34-27(24)37(25)3)16-7-8-21(19(29)11-16)38-28-31-10-9-15(2)35-28/h1,5-14H,2-3H3,(H2,30,33,34)
InChIKeyJHWFMGOMLPHBJI-UHFFFAOYSA-N
XLogP4.84
TPSA117.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(2-ethynylquinazolin-7-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-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155310029) is 6-(2-ethynylquinazolin-7-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-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ncc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1.
What is the InChIKey of 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JHWFMGOMLPHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN8O/c1-4-22-32-13-18-6-5-17(12-20(18)36-22)25-23(24-26(30)33-14-34-27(24)37(25)3)16-7-8-21(19(29)11-16)38-28-31-10-9-15(2)35-28/h1,5-14H,2-3H3,(H2,30,33,34).
What are the key properties of 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 502.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethynylquinazolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155310029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).