3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde

C28H19N7O2 — CID 126518758

IUPAC3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H19N7O2/c36-17-24-33-27(35-37-24)20-13-19(14-29-15-20)26-32-23-11-6-10-22(18-7-2-1-3-8-18)25(23)28(34-26)31-16-21-9-4-5-12-30-21/h1-15,17H,16H2,(H,31,32,34)
InChIKeySIELUDHZBULYCT-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.23
Rot. Bonds7

About 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde

3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 126518758) has the molecular formula C28H19N7O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID126518758
Molecular FormulaC28H19N7O2
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H19N7O2/c36-17-24-33-27(35-37-24)20-13-19(14-29-15-20)26-32-23-11-6-10-22(18-7-2-1-3-8-18)25(23)28(34-26)31-16-21-9-4-5-12-30-21/h1-15,17H,16H2,(H,31,32,34)
InChIKeySIELUDHZBULYCT-UHFFFAOYSA-N
XLogP5.23
TPSA119.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde (CID 126518758) is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.
What is the InChIKey of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is SIELUDHZBULYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7O2/c36-17-24-33-27(35-37-24)20-13-19(14-29-15-20)26-32-23-11-6-10-22(18-7-2-1-3-8-18)25(23)28(34-26)31-16-21-9-4-5-12-30-21/h1-15,17H,16H2,(H,31,32,34).
What are the key properties of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde?
3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 485.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 126518758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).