6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one

C20H16N6O — CID 166126387

IUPAC6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one
SMILESCN1CCc2c(-c3ccc4c(=O)n(-c5ncccn5)ncc4c3)ccnc21
InChIInChI=1S/C20H16N6O/c1-25-10-6-17-15(5-9-21-18(17)25)13-3-4-16-14(11-13)12-24-26(19(16)27)20-22-7-2-8-23-20/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyTUFQQKILYFSHRU-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.23
Rot. Bonds2

About 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one

6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one (PubChem CID 166126387) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one
PubChem CID166126387
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one
SMILESCN1CCc2c(-c3ccc4c(=O)n(-c5ncccn5)ncc4c3)ccnc21
InChIInChI=1S/C20H16N6O/c1-25-10-6-17-15(5-9-21-18(17)25)13-3-4-16-14(11-13)12-24-26(19(16)27)20-22-7-2-8-23-20/h2-5,7-9,11-12H,6,10H2,1H3
InChIKeyTUFQQKILYFSHRU-UHFFFAOYSA-N
XLogP2.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one?
The IUPAC name of 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one (CID 166126387) is 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one.
What is the SMILES notation for 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one?
The canonical SMILES for 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one is CN1CCc2c(-c3ccc4c(=O)n(-c5ncccn5)ncc4c3)ccnc21.
What is the InChIKey of 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one?
The InChIKey is TUFQQKILYFSHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-25-10-6-17-15(5-9-21-18(17)25)13-3-4-16-14(11-13)12-24-26(19(16)27)20-22-7-2-8-23-20/h2-5,7-9,11-12H,6,10H2,1H3.
What are the key properties of 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one?
6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one has a molecular weight of 356.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)-2-pyrimidin-2-ylphthalazin-1-one is sourced from PubChem (CID 166126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).