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

C85H61N23O7 — CID 159846268

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

methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide) (PubChem CID 159846268) has the molecular formula C85H61N23O7 and a molecular weight of 1516.58 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;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide).

Molecular Properties

• Compound Name: methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide)
• PubChem CID: 159846268
• Molecular Formula: C85H61N23O7
• Molecular Weight: 1516.58 g/mol
• Exact Mass: 1515.51
• IUPAC Name: methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide)
• SMILES: COC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.NC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.NC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1
• InChI: InChI=1S/C29H21N7O3.2C28H20N8O2/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;2*29-24(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/h2-16H,17H2,1H3,(H,32,33,34);2*1-15H,16H2,(H2,29,37)(H,32,33,34)
• InChIKey: NPIOMDSBYZDKOT-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 420.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.58
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide) (CID 159846268) is methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(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 methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide)?

The canonical SMILES for methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide) is COC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.NC(=O)c1nc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)no1.NC(=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;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide)?

The InChIKey is NPIOMDSBYZDKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O3.2C28H20N8O2/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;2*29-24(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/h2-16H,17H2,1H3,(H,32,33,34);2*1-15H,16H2,(H2,29,37)(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;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide)?

methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide) has a molecular weight of 1516.58 g/mol, XLogP of 14.23, 21 rotatable bonds, 5 hydrogen bond donors, and 28 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;bis(3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxamide) is sourced from PubChem (CID 159846268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).