3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide

C28H20N8O2 — CID 67055989

IUPAC3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(c1ccccn1)c1nc(-c2cncc(-c3noc(C(N)=O)n3)c2)nc2cccc(-c3ccccc3)c12
InChIInChI=1S/C28H20N8O2/c1-36(22-12-5-6-13-31-22)27-23-20(17-8-3-2-4-9-17)10-7-11-21(23)32-25(33-27)18-14-19(16-30-15-18)26-34-28(24(29)37)38-35-26/h2-16H,1H3,(H2,29,37)
InChIKeyDSPQFXBRKGTCES-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.67
Rot. Bonds6

About 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide

3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 67055989) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID67055989
Molecular FormulaC28H20N8O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(c1ccccn1)c1nc(-c2cncc(-c3noc(C(N)=O)n3)c2)nc2cccc(-c3ccccc3)c12
InChIInChI=1S/C28H20N8O2/c1-36(22-12-5-6-13-31-22)27-23-20(17-8-3-2-4-9-17)10-7-11-21(23)32-25(33-27)18-14-19(16-30-15-18)26-34-28(24(29)37)38-35-26/h2-16H,1H3,(H2,29,37)
InChIKeyDSPQFXBRKGTCES-UHFFFAOYSA-N
XLogP4.67
TPSA136.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide (CID 67055989) is 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide is CN(c1ccccn1)c1nc(-c2cncc(-c3noc(C(N)=O)n3)c2)nc2cccc(-c3ccccc3)c12.
What is the InChIKey of 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DSPQFXBRKGTCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O2/c1-36(22-12-5-6-13-31-22)27-23-20(17-8-3-2-4-9-17)10-7-11-21(23)32-25(33-27)18-14-19(16-30-15-18)26-34-28(24(29)37)38-35-26/h2-16H,1H3,(H2,29,37).
What are the key properties of 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide?
3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[methyl(pyridin-2-yl)amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 67055989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).