5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

C26H30N8O2 — CID 137358060

About 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137358060) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 137358060
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)c2noc(C(C)(C)C)n2)n1
• InChI: InChI=1S/C26H30N8O2/c1-15-21(14-28-33-15)31-25-27-12-11-19(30-25)17-9-10-18-16(13-17)7-5-6-8-20(18)29-23(35)22-32-24(36-34-22)26(2,3)4/h9-14,20H,5-8H2,1-4H3,(H,28,33)(H,29,35)(H,27,30,31)
• InChIKey: LEABDAOEJJDSBC-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 137358060) is 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)c2noc(C(C)(C)C)n2)n1.

What is the InChIKey of 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is LEABDAOEJJDSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-15-21(14-28-33-15)31-25-27-12-11-19(30-25)17-9-10-18-16(13-17)7-5-6-8-20(18)29-23(35)22-32-24(36-34-22)26(2,3)4/h9-14,20H,5-8H2,1-4H3,(H,28,33)(H,29,35)(H,27,30,31).

What are the key properties of 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137358060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).