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

C28H20N8O2 — CID 51029809

IUPAC3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H20N8O2/c29-24(37)28-35-26(36-38-28)19-13-18(14-30-15-19)25-33-22-11-6-10-21(17-7-2-1-3-8-17)23(22)27(34-25)32-16-20-9-4-5-12-31-20/h1-15H,16H2,(H2,29,37)(H,32,33,34)
InChIKeyZDRPFFAIGWCFRK-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.51
Rot. Bonds7

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

3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 51029809) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID51029809
Molecular FormulaC28H20N8O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H20N8O2/c29-24(37)28-35-26(36-38-28)19-13-18(14-30-15-19)25-33-22-11-6-10-21(17-7-2-1-3-8-17)23(22)27(34-25)32-16-20-9-4-5-12-31-20/h1-15H,16H2,(H2,29,37)(H,32,33,34)
InChIKeyZDRPFFAIGWCFRK-UHFFFAOYSA-N
XLogP4.51
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-carboxamide?
The IUPAC name of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide (CID 51029809) is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(-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-carboxamide?
The InChIKey is ZDRPFFAIGWCFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O2/c29-24(37)28-35-26(36-38-28)19-13-18(14-30-15-19)25-33-22-11-6-10-21(17-7-2-1-3-8-17)23(22)27(34-25)32-16-20-9-4-5-12-31-20/h1-15H,16H2,(H2,29,37)(H,32,33,34).
What are the key properties of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 51029809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).