2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine

C21H18FN5O2 — CID 90310782

IUPAC2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4n3)c2F)ncn1
InChIInChI=1S/C21H18FN5O2/c1-28-17-9-18(26-11-25-17)29-20-13(12-3-2-4-12)5-6-14(19(20)22)16-10-24-21-15(27-16)7-8-23-21/h5-12H,2-4H2,1H3,(H,23,24)
InChIKeyDKAOENGIGSAESN-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.62
Rot. Bonds5

About 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 90310782) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID90310782
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4n3)c2F)ncn1
InChIInChI=1S/C21H18FN5O2/c1-28-17-9-18(26-11-25-17)29-20-13(12-3-2-4-12)5-6-14(19(20)22)16-10-24-21-15(27-16)7-8-23-21/h5-12H,2-4H2,1H3,(H,23,24)
InChIKeyDKAOENGIGSAESN-UHFFFAOYSA-N
XLogP4.62
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 90310782) is 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4n3)c2F)ncn1.
What is the InChIKey of 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is DKAOENGIGSAESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-28-17-9-18(26-11-25-17)29-20-13(12-3-2-4-12)5-6-14(19(20)22)16-10-24-21-15(27-16)7-8-23-21/h5-12H,2-4H2,1H3,(H,23,24).
What are the key properties of 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 391.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 90310782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).