1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C29H35FN8O3 — CID 153041712

About 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 153041712) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 153041712
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: C[C@H](O)CN1CCC(CC(=O)c2nnc(C(C)(C)CF)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C29H35FN8O3/c1-18(39)14-38-10-8-19(12-25(40)26-35-36-27(41-26)29(2,3)17-30)23-6-5-20(11-21(23)15-38)24-7-9-31-28(34-24)33-22-13-32-37(4)16-22/h5-7,9,11,13,16,18-19,39H,8,10,12,14-15,17H2,1-4H3,(H,31,33,34)/t18-,19?/m0/s1
• InChIKey: VFVAKRSYVWZJRZ-OYKVQYDMSA-N
• XLogP: 4.19
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 153041712) is 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is C[C@H](O)CN1CCC(CC(=O)c2nnc(C(C)(C)CF)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

What is the InChIKey of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is VFVAKRSYVWZJRZ-OYKVQYDMSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-18(39)14-38-10-8-19(12-25(40)26-35-36-27(41-26)29(2,3)17-30)23-6-5-20(11-21(23)15-38)24-7-9-31-28(34-24)33-22-13-32-37(4)16-22/h5-7,9,11,13,16,18-19,39H,8,10,12,14-15,17H2,1-4H3,(H,31,33,34)/t18-,19?/m0/s1.

What are the key properties of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 562.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 153041712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).