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

C27H30FN7O2 — CID 158534837

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

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone (PubChem CID 158534837) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone
• PubChem CID: 158534837
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C27H30FN7O2/c1-27(2,3)25-34-33-24(37-25)23(36)13-16-5-7-19(28)12-18-11-17(6-8-21(16)18)22-9-10-29-26(32-22)31-20-14-30-35(4)15-20/h6,8-11,14-16,19H,5,7,12-13H2,1-4H3,(H,29,31,32)/t16-,19+/m1/s1
• InChIKey: SABGUXUFNJBDEK-APWZRJJASA-N
• XLogP: 5.33
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone (CID 158534837) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone.

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

The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[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-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone?

The InChIKey is SABGUXUFNJBDEK-APWZRJJASA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-27(2,3)25-34-33-24(37-25)23(36)13-16-5-7-19(28)12-18-11-17(6-8-21(16)18)22-9-10-29-26(32-22)31-20-14-30-35(4)15-20/h6,8-11,14-16,19H,5,7,12-13H2,1-4H3,(H,29,31,32)/t16-,19+/m1/s1.

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

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone has a molecular weight of 503.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]ethanone is sourced from PubChem (CID 158534837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).