1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C81H93N21O6 — CID 159482069

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 159482069) has the molecular formula C81H93N21O6 and a molecular weight of 1456.78 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 159482069
• Molecular Formula: C81H93N21O6
• Molecular Weight: 1456.78 g/mol
• Exact Mass: 1455.76
• IUPAC Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/3C27H31N7O2/c3*1-27(2,3)25-33-32-24(36-25)23(35)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-28-26(31-22)30-20-15-29-34(4)16-20/h3*9-13,15-16,18H,5-8,14H2,1-4H3,(H,28,30,31)/t2*18-;/m10./s1
• InChIKey: LXCWYDICUGTMEF-OZRDHYJWSA-N
• XLogP: 16.15
• TPSA: 334.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.78
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 159482069) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

What is the SMILES notation for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.

What is the InChIKey of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is LXCWYDICUGTMEF-OZRDHYJWSA-N. The full InChI is InChI=1S/3C27H31N7O2/c3*1-27(2,3)25-33-32-24(36-25)23(35)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-28-26(31-22)30-20-15-29-34(4)16-20/h3*9-13,15-16,18H,5-8,14H2,1-4H3,(H,28,30,31)/t2*18-;/m10./s1.

What are the key properties of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 1456.78 g/mol, XLogP of 16.15, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 159482069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).