2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H9Br2N7O3 — CID 166132177

IUPAC2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C17H9Br2N7O3/c1-25-3-2-9-14(25)21-7-22-16(9)29-13-10(18)4-8(5-11(13)19)26-17(28)23-15(27)12(6-20)24-26/h2-5,7H,1H3,(H,23,27,28)
InChIKeyJHMIYTWELAGBAE-UHFFFAOYSA-N
MW519.11 g/mol
LogP2.39
Rot. Bonds3

About 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166132177) has the molecular formula C17H9Br2N7O3 and a molecular weight of 519.11 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166132177
Molecular FormulaC17H9Br2N7O3
Molecular Weight519.11 g/mol
Exact Mass516.91
IUPAC Name2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C17H9Br2N7O3/c1-25-3-2-9-14(25)21-7-22-16(9)29-13-10(18)4-8(5-11(13)19)26-17(28)23-15(27)12(6-20)24-26/h2-5,7H,1H3,(H,23,27,28)
InChIKeyJHMIYTWELAGBAE-UHFFFAOYSA-N
XLogP2.39
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.11
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166132177) is 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21.
What is the InChIKey of 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is JHMIYTWELAGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2N7O3/c1-25-3-2-9-14(25)21-7-22-16(9)29-13-10(18)4-8(5-11(13)19)26-17(28)23-15(27)12(6-20)24-26/h2-5,7H,1H3,(H,23,27,28).
What are the key properties of 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 519.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166132177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).