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

C28H19N7O3 — CID 151598968

IUPAC3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H19N7O3/c36-28(37)27-34-25(35-38-27)19-13-18(14-29-15-19)24-32-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(33-24)31-16-20-9-4-5-12-30-20/h1-15H,16H2,(H,36,37)(H,31,32,33)
InChIKeyQKBQCVWSQAGGKA-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.11
Rot. Bonds7

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

3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 151598968) has the molecular formula C28H19N7O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID151598968
Molecular FormulaC28H19N7O3
Molecular Weight501.51 g/mol
Exact Mass501.15
IUPAC Name3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C28H19N7O3/c36-28(37)27-34-25(35-38-27)19-13-18(14-29-15-19)24-32-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(33-24)31-16-20-9-4-5-12-30-20/h1-15H,16H2,(H,36,37)(H,31,32,33)
InChIKeyQKBQCVWSQAGGKA-UHFFFAOYSA-N
XLogP5.11
TPSA139.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.11
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-carboxylic acid?
The IUPAC name of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid (CID 151598968) is 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is QKBQCVWSQAGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7O3/c36-28(37)27-34-25(35-38-27)19-13-18(14-29-15-19)24-32-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(33-24)31-16-20-9-4-5-12-30-20/h1-15H,16H2,(H,36,37)(H,31,32,33).
What are the key properties of 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of 5.11, 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-carboxylic acid is sourced from PubChem (CID 151598968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).