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

C26H31N9O4S — CID 135355875

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

5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355875) has the molecular formula C26H31N9O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135355875
• Molecular Formula: C26H31N9O4S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.22
• IUPAC Name: 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(S(C)(=O)=O)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
• InChI: InChI=1S/C26H31N9O4S/c1-26(2,3)24-32-22(33-39-24)23(36)30-21-9-11-35(40(5,37)38)14-17-12-16(6-7-19(17)21)20-8-10-27-25(31-20)29-18-13-28-34(4)15-18/h6-8,10,12-13,15,21H,9,11,14H2,1-5H3,(H,30,36)(H,27,29,31)
• InChIKey: MADJOMITIYEWQQ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 161.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355875) is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(S(C)(=O)=O)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.

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

The InChIKey is MADJOMITIYEWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4S/c1-26(2,3)24-32-22(33-39-24)23(36)30-21-9-11-35(40(5,37)38)14-17-12-16(6-7-19(17)21)20-8-10-27-25(31-20)29-18-13-28-34(4)15-18/h6-8,10,12-13,15,21H,9,11,14H2,1-5H3,(H,30,36)(H,27,29,31).

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

5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).