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

C28H35N9O3 — CID 135355969

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

5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355969) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135355969
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CCO)CC[C@@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C28H35N9O3/c1-5-37-17-20(15-30-37)31-27-29-10-8-22(33-27)18-6-7-21-19(14-18)16-36(12-13-38)11-9-23(21)32-24(39)25-34-35-26(40-25)28(2,3)4/h6-8,10,14-15,17,23,38H,5,9,11-13,16H2,1-4H3,(H,32,39)(H,29,31,33)/t23-/m0/s1
• InChIKey: LSKLWYDYJUOMGL-QHCPKHFHSA-N
• XLogP: 3.45
• TPSA: 147.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355969) is 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-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)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CCO)CC[C@@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.

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

The InChIKey is LSKLWYDYJUOMGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-5-37-17-20(15-30-37)31-27-29-10-8-22(33-27)18-6-7-21-19(14-18)16-36(12-13-38)11-9-23(21)32-24(39)25-34-35-26(40-25)28(2,3)4/h6-8,10,14-15,17,23,38H,5,9,11-13,16H2,1-4H3,(H,32,39)(H,29,31,33)/t23-/m0/s1.

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

5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).