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

C29H21N7O3 — CID 51029808

IUPACmethyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C29H21N7O3/c1-38-29(37)28-35-26(36-39-28)20-14-19(15-30-16-20)25-33-23-12-7-11-22(18-8-3-2-4-9-18)24(23)27(34-25)32-17-21-10-5-6-13-31-21/h2-16H,17H2,1H3,(H,32,33,34)
InChIKeyQYBPUCIBGMCKPB-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.20
Rot. Bonds7

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

methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 51029808) has the molecular formula C29H21N7O3 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID51029808
Molecular FormulaC29H21N7O3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC Namemethyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
InChIInChI=1S/C29H21N7O3/c1-38-29(37)28-35-26(36-39-28)20-14-19(15-30-16-20)25-33-23-12-7-11-22(18-8-3-2-4-9-18)24(23)27(34-25)32-17-21-10-5-6-13-31-21/h2-16H,17H2,1H3,(H,32,33,34)
InChIKeyQYBPUCIBGMCKPB-UHFFFAOYSA-N
XLogP5.20
TPSA128.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate (CID 51029808) is methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate is COC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.
What is the InChIKey of methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is QYBPUCIBGMCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O3/c1-38-29(37)28-35-26(36-39-28)20-14-19(15-30-16-20)25-33-23-12-7-11-22(18-8-3-2-4-9-18)24(23)27(34-25)32-17-21-10-5-6-13-31-21/h2-16H,17H2,1H3,(H,32,33,34).
What are the key properties of methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?
methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 51029808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).