4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile

C20H14BrFN6O2 — CID 126551052

IUPAC4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile
SMILESCCc1[nH]c2nc(Oc3cnc(C)nc3)nc(Oc3ccc(C#N)cc3F)c2c1Br
InChIInChI=1S/C20H14BrFN6O2/c1-3-14-17(21)16-18(26-14)27-20(29-12-8-24-10(2)25-9-12)28-19(16)30-15-5-4-11(7-23)6-13(15)22/h4-6,8-9H,3H2,1-2H3,(H,26,27,28)
InChIKeyLZMHAKGJYSNIPT-UHFFFAOYSA-N
MW469.27 g/mol
LogP4.98
Rot. Bonds5

About 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile

4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile (PubChem CID 126551052) has the molecular formula C20H14BrFN6O2 and a molecular weight of 469.27 g/mol. Its IUPAC name is 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile
PubChem CID126551052
Molecular FormulaC20H14BrFN6O2
Molecular Weight469.27 g/mol
Exact Mass468.03
IUPAC Name4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile
SMILESCCc1[nH]c2nc(Oc3cnc(C)nc3)nc(Oc3ccc(C#N)cc3F)c2c1Br
InChIInChI=1S/C20H14BrFN6O2/c1-3-14-17(21)16-18(26-14)27-20(29-12-8-24-10(2)25-9-12)28-19(16)30-15-5-4-11(7-23)6-13(15)22/h4-6,8-9H,3H2,1-2H3,(H,26,27,28)
InChIKeyLZMHAKGJYSNIPT-UHFFFAOYSA-N
XLogP4.98
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile with MolForge

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Related Compounds

5-[(5-bromo-6-ethyl-4-quinoxalin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]-2,3-dimethoxybenzonitrile
CID 89460618
5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile
CID 126562613
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 133376876
4-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-3-fluorobenzonitrile
CID 107669785
3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669781
4-[(5-amino-6-ethoxy-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 107670102
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-[(5-amino-3-chloro-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 114046415
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 107664678
3-fluoro-4-[[6-(1-hydroxyethyl)-3-pyridinyl]oxy]benzonitrile
CID 107666140
3-fluoro-4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669782
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662559

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile (CID 126551052) is 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile is CCc1[nH]c2nc(Oc3cnc(C)nc3)nc(Oc3ccc(C#N)cc3F)c2c1Br.
What is the InChIKey of 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile?
The InChIKey is LZMHAKGJYSNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN6O2/c1-3-14-17(21)16-18(26-14)27-20(29-12-8-24-10(2)25-9-12)28-19(16)30-15-5-4-11(7-23)6-13(15)22/h4-6,8-9H,3H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile?
4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile has a molecular weight of 469.27 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 126551052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).