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

C19H13Br2N7O3 — CID 166132187

IUPAC2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C19H13Br2N7O3/c1-9(2)27-4-3-11-16(27)23-8-24-18(11)31-15-12(20)5-10(6-13(15)21)28-19(30)25-17(29)14(7-22)26-28/h3-6,8-9H,1-2H3,(H,25,29,30)
InChIKeySKCVVTWOKHNBDK-UHFFFAOYSA-N
MW547.17 g/mol
LogP3.44
Rot. Bonds4

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

2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166132187) has the molecular formula C19H13Br2N7O3 and a molecular weight of 547.17 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166132187
Molecular FormulaC19H13Br2N7O3
Molecular Weight547.17 g/mol
Exact Mass544.94
IUPAC Name2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C19H13Br2N7O3/c1-9(2)27-4-3-11-16(27)23-8-24-18(11)31-15-12(20)5-10(6-13(15)21)28-19(30)25-17(29)14(7-22)26-28/h3-6,8-9H,1-2H3,(H,25,29,30)
InChIKeySKCVVTWOKHNBDK-UHFFFAOYSA-N
XLogP3.44
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166132187) is 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)n1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21.
What is the InChIKey of 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is SKCVVTWOKHNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N7O3/c1-9(2)27-4-3-11-16(27)23-8-24-18(11)31-15-12(20)5-10(6-13(15)21)28-19(30)25-17(29)14(7-22)26-28/h3-6,8-9H,1-2H3,(H,25,29,30).
What are the key properties of 2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dibromo-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 547.17 g/mol, XLogP of 3.44, 4 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166132187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).