5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C30H37N9O3 — CID 135356002

About 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356002) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135356002
• Molecular Formula: C30H37N9O3
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.30
• IUPAC Name: 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C30H37N9O3/c1-18(2)39-15-21(13-32-39)33-29-31-10-8-24(35-29)19-6-7-23-20(12-19)14-38(22-16-41-17-22)11-9-25(23)34-26(40)27-36-37-28(42-27)30(3,4)5/h6-8,10,12-13,15,18,22,25H,9,11,14,16-17H2,1-5H3,(H,34,40)(H,31,33,35)/t25-/m0/s1
• InChIKey: FDJBRBAYWDPWET-VWLOTQADSA-N
• XLogP: 4.42
• TPSA: 136.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356002) is 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is CC(C)n1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.

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

The InChIKey is FDJBRBAYWDPWET-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-18(2)39-15-21(13-32-39)33-29-31-10-8-24(35-29)19-6-7-23-20(12-19)14-38(22-16-41-17-22)11-9-25(23)34-26(40)27-36-37-28(42-27)30(3,4)5/h6-8,10,12-13,15,18,22,25H,9,11,14,16-17H2,1-5H3,(H,34,40)(H,31,33,35)/t25-/m0/s1.

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

5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).