2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline

C50H37N11O2 — CID 69225440

IUPAC2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
SMILESCc1nc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1.c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1
InChIInChI=1S/C27H20N6O.C23H17N5O/c1-18-30-27-29-16-24(19-12-14-28-15-13-19)26(33(27)32-18)21-7-10-23(11-8-21)34-17-22-9-6-20-4-2-3-5-25(20)31-22;1-2-4-22-16(3-1)5-8-19(27-22)15-29-20-9-6-17(7-10-20)23-21(14-26-28-23)18-11-12-24-25-13-18/h2-16H,17H2,1H3;1-14H,15H2,(H,26,28)
InChIKeyALXZKVDTGLGQME-UHFFFAOYSA-N
MW823.92 g/mol
LogP9.95
Rot. Bonds10

About 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline

2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline (PubChem CID 69225440) has the molecular formula C50H37N11O2 and a molecular weight of 823.92 g/mol. Its IUPAC name is 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
PubChem CID69225440
Molecular FormulaC50H37N11O2
Molecular Weight823.92 g/mol
Exact Mass823.31
IUPAC Name2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
SMILESCc1nc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1.c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1
InChIInChI=1S/C27H20N6O.C23H17N5O/c1-18-30-27-29-16-24(19-12-14-28-15-13-19)26(33(27)32-18)21-7-10-23(11-8-21)34-17-22-9-6-20-4-2-3-5-25(20)31-22;1-2-4-22-16(3-1)5-8-19(27-22)15-29-20-9-6-17(7-10-20)23-21(14-26-28-23)18-11-12-24-25-13-18/h2-16H,17H2,1H3;1-14H,15H2,(H,26,28)
InChIKeyALXZKVDTGLGQME-UHFFFAOYSA-N
XLogP9.95
TPSA154.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.92
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline (CID 69225440) is 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline is Cc1nc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1.c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1.
What is the InChIKey of 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
The InChIKey is ALXZKVDTGLGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O.C23H17N5O/c1-18-30-27-29-16-24(19-12-14-28-15-13-19)26(33(27)32-18)21-7-10-23(11-8-21)34-17-22-9-6-20-4-2-3-5-25(20)31-22;1-2-4-22-16(3-1)5-8-19(27-22)15-29-20-9-6-17(7-10-20)23-21(14-26-28-23)18-11-12-24-25-13-18/h2-16H,17H2,1H3;1-14H,15H2,(H,26,28).
What are the key properties of 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline?
2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline has a molecular weight of 823.92 g/mol, XLogP of 9.95, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 69225440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).