5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C26H31N9O2 — CID 135356447

About 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356447) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135356447
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2[C@@H](NC(=O)c2nnc(C(C)(C)C)o2)C1
• InChI: InChI=1S/C26H31N9O2/c1-26(2,3)24-33-32-23(37-24)22(36)30-21-15-34(4)11-9-16-12-17(6-7-19(16)21)20-8-10-27-25(31-20)29-18-13-28-35(5)14-18/h6-8,10,12-14,21H,9,11,15H2,1-5H3,(H,30,36)(H,27,29,31)/t21-/m0/s1
• InChIKey: ISYOWOBPBJVTQL-NRFANRHFSA-N
• XLogP: 3.26
• TPSA: 126.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356447) is 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2[C@@H](NC(=O)c2nnc(C(C)(C)C)o2)C1.

What is the InChIKey of 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is ISYOWOBPBJVTQL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-26(2,3)24-33-32-23(37-24)22(36)30-21-15-34(4)11-9-16-12-17(6-7-19(16)21)20-8-10-27-25(31-20)29-18-13-28-35(5)14-18/h6-8,10,12-14,21H,9,11,15H2,1-5H3,(H,30,36)(H,27,29,31)/t21-/m0/s1.

What are the key properties of 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(5R)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).