2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole

C44H26N12OS — CID 140994191

About 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole

2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole (PubChem CID 140994191) has the molecular formula C44H26N12OS and a molecular weight of 770.84 g/mol. Its IUPAC name is 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole
• PubChem CID: 140994191
• Molecular Formula: C44H26N12OS
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.21
• IUPAC Name: 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole
• SMILES: c1ccc(-c2c(-c3ncccn3)c(-c3ccnnn3)c3c(c2-c2ncco2)N(c2nccs2)C(c2nccc4ccccc24)N=C3c2ccc3ccccc3n2)nc1
• InChI: InChI=1S/C44H26N12OS/c1-3-10-28-26(8-1)15-20-46-38(28)42-53-39(32-14-13-27-9-2-4-11-29(27)52-32)36-34(31-16-21-51-55-54-31)35(41-47-18-7-19-48-41)33(30-12-5-6-17-45-30)37(43-49-22-24-57-43)40(36)56(42)44-50-23-25-58-44/h1-25,42H
• InChIKey: UWHKXHQQKJEBOD-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 157.64 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole?

The IUPAC name of 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole (CID 140994191) is 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole.

What is the SMILES notation for 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole?

The canonical SMILES for 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole is c1ccc(-c2c(-c3ncccn3)c(-c3ccnnn3)c3c(c2-c2ncco2)N(c2nccs2)C(c2nccc4ccccc24)N=C3c2ccc3ccccc3n2)nc1.

What is the InChIKey of 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole?

The InChIKey is UWHKXHQQKJEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N12OS/c1-3-10-28-26(8-1)15-20-46-38(28)42-53-39(32-14-13-27-9-2-4-11-29(27)52-32)36-34(31-16-21-51-55-54-31)35(41-47-18-7-19-48-41)33(30-12-5-6-17-45-30)37(43-49-22-24-57-43)40(36)56(42)44-50-23-25-58-44/h1-25,42H.

What are the key properties of 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole?

2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole has a molecular weight of 770.84 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole is sourced from PubChem (CID 140994191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).