3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole

C56H32N22O3S2 — CID 141107816

About 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole

3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole (PubChem CID 141107816) has the molecular formula C56H32N22O3S2 and a molecular weight of 1125.16 g/mol. Its IUPAC name is 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole
• PubChem CID: 141107816
• Molecular Formula: C56H32N22O3S2
• Molecular Weight: 1125.16 g/mol
• Exact Mass: 1124.25
• IUPAC Name: 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole
• SMILES: c1ccc2nc(C3=C(c4ncc5[nH]cnc5n4)C(c4ccsn4)=C(c4ccon4)N(ON4C(c5ccon5)=C(c5ccsn5)C(c5ncc6[nH]cnc6n5)=C(c5ncc6ccccc6n5)C4c4cnccn4)C3c3cnccn3)ncc2c1
• InChI: InChI=1S/C56H32N22O3S2/c1-3-7-31-29(5-1)21-61-55(69-31)45-43(53-63-25-39-51(71-53)67-27-65-39)41(33-11-19-82-75-33)47(35-9-17-79-73-35)77(49(45)37-23-57-13-15-59-37)81-78-48(36-10-18-80-74-36)42(34-12-20-83-76-34)44(54-64-26-40-52(72-54)68-28-66-40)46(50(78)38-24-58-14-16-60-38)56-62-22-30-6-2-4-8-32(30)70-56/h1-28,49-50H,(H,63,65,67,71)(H,64,66,68,72)
• InChIKey: QBYVXIGJJXXCJR-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 305.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.16
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole?

The IUPAC name of 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole (CID 141107816) is 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole is c1ccc2nc(C3=C(c4ncc5[nH]cnc5n4)C(c4ccsn4)=C(c4ccon4)N(ON4C(c5ccon5)=C(c5ccsn5)C(c5ncc6[nH]cnc6n5)=C(c5ncc6ccccc6n5)C4c4cnccn4)C3c3cnccn3)ncc2c1.

What is the InChIKey of 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole?

The InChIKey is QBYVXIGJJXXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N22O3S2/c1-3-7-31-29(5-1)21-61-55(69-31)45-43(53-63-25-39-51(71-53)67-27-65-39)41(33-11-19-82-75-33)47(35-9-17-79-73-35)77(49(45)37-23-57-13-15-59-37)81-78-48(36-10-18-80-74-36)42(34-12-20-83-76-34)44(54-64-26-40-52(72-54)68-28-66-40)46(50(78)38-24-58-14-16-60-38)56-62-22-30-6-2-4-8-32(30)70-56/h1-28,49-50H,(H,63,65,67,71)(H,64,66,68,72).

What are the key properties of 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole?

3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole has a molecular weight of 1125.16 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[6-(1,2-oxazol-3-yl)-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-1-yl]oxy]-4-(7H-purin-2-yl)-2-pyrazin-2-yl-3-quinazolin-2-yl-5-(1,2-thiazol-3-yl)-2H-pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 141107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).