1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C30H36N8O2 — CID 146778238

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 146778238) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 146778238
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: CN1CCn2ncc(Nc3nccc(-c4ccc5c(c4)CCCCC5CC(=O)c4noc(C(C)(C)C)n4)n3)c2C1
• InChI: InChI=1S/C30H36N8O2/c1-30(2,3)28-35-27(36-40-28)26(39)16-20-8-6-5-7-19-15-21(9-10-22(19)20)23-11-12-31-29(33-23)34-24-17-32-38-14-13-37(4)18-25(24)38/h9-12,15,17,20H,5-8,13-14,16,18H2,1-4H3,(H,31,33,34)
• InChIKey: RTDLVAKQCDSWPV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 146778238) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is CN1CCn2ncc(Nc3nccc(-c4ccc5c(c4)CCCCC5CC(=O)c4noc(C(C)(C)C)n4)n3)c2C1.

What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is RTDLVAKQCDSWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-30(2,3)28-35-27(36-40-28)26(39)16-20-8-6-5-7-19-15-21(9-10-22(19)20)23-11-12-31-29(33-23)34-24-17-32-38-14-13-37(4)18-25(24)38/h9-12,15,17,20H,5-8,13-14,16,18H2,1-4H3,(H,31,33,34).

What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 540.67 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 146778238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).