1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

C26H30N8O2 — CID 147355427

IUPAC1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C26H30N8O2/c1-26(2,3)24-33-32-23(36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19/h5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31)
InChIKeyDGFBYZGNOFKMFD-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.15
Rot. Bonds6

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (PubChem CID 147355427) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
PubChem CID147355427
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C26H30N8O2/c1-26(2,3)24-33-32-23(36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19/h5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31)
InChIKeyDGFBYZGNOFKMFD-UHFFFAOYSA-N
XLogP4.15
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone with MolForge

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Related Compounds

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one
CID 162041717
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[3-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
CID 161130209
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
CID 157477874
2-methyl-2-[5-[2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetyl]-1,3,4-oxadiazol-2-yl]propanenitrile
CID 149080256
5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356034
1-bromo-2-methoxyethane;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone
CID 157360426
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
tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162246409
5-tert-butyl-N-[(5S)-2-(2-hydroxypropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356059
5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356371
5-tert-butyl-N-[(5S)-2-[(2R)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356058
2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethanone;1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163791239

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?
The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone (CID 147355427) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=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-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?
The InChIKey is DGFBYZGNOFKMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-26(2,3)24-33-32-23(36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19/h5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31).
What are the key properties of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone?
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone has a molecular weight of 486.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 147355427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).