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

C29H20FN7O — CID 155309165

IUPAC2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline
SMILESC#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3C)ccc2n1
InChIInChI=1S/C29H20FN7O/c1-5-20-14-32-23-13-19(6-8-22(23)36-20)27-26(25-17(3)33-15-34-28(25)37(27)4)18-7-9-24(21(30)12-18)38-29-31-11-10-16(2)35-29/h1,6-15H,2-4H3
InChIKeyHYIHQXVMSFLZQW-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.57
Rot. Bonds4

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

2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline (PubChem CID 155309165) has the molecular formula C29H20FN7O and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline.

Molecular Properties

Compound Name2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline
PubChem CID155309165
Molecular FormulaC29H20FN7O
Molecular Weight501.53 g/mol
Exact Mass501.17
IUPAC Name2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline
SMILESC#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3C)ccc2n1
InChIInChI=1S/C29H20FN7O/c1-5-20-14-32-23-13-19(6-8-22(23)36-20)27-26(25-17(3)33-15-34-28(25)37(27)4)18-7-9-24(21(30)12-18)38-29-31-11-10-16(2)35-29/h1,6-15H,2-4H3
InChIKeyHYIHQXVMSFLZQW-UHFFFAOYSA-N
XLogP5.57
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline?
The IUPAC name of 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline (CID 155309165) is 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline.
What is the SMILES notation for 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline?
The canonical SMILES for 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline is C#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3C)ccc2n1.
What is the InChIKey of 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline?
The InChIKey is HYIHQXVMSFLZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O/c1-5-20-14-32-23-13-19(6-8-22(23)36-20)27-26(25-17(3)33-15-34-28(25)37(27)4)18-7-9-24(21(30)12-18)38-29-31-11-10-16(2)35-29/h1,6-15H,2-4H3.
What are the key properties of 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline?
2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline has a molecular weight of 501.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-6-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]quinoxaline is sourced from PubChem (CID 155309165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).