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

C29H36N10O2 — CID 135355762

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

1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355762) has the molecular formula C29H36N10O2 and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• PubChem CID: 135355762
• Molecular Formula: C29H36N10O2
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.30
• IUPAC Name: 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• SMILES: CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C29H36N10O2/c1-5-38-15-21(13-31-38)32-28-30-10-8-24(34-28)19-6-7-23-20(12-19)14-37(22-17-41-18-22)11-9-25(23)33-27(40)26-16-39(36-35-26)29(2,3)4/h6-8,10,12-13,15-16,22,25H,5,9,11,14,17-18H2,1-4H3,(H,33,40)(H,30,32,34)
• InChIKey: IJALFCIFRSOLHV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135355762) is 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

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

The InChIKey is IJALFCIFRSOLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O2/c1-5-38-15-21(13-31-38)32-28-30-10-8-24(34-28)19-6-7-23-20(12-19)14-37(22-17-41-18-22)11-9-25(23)33-27(40)26-16-39(36-35-26)29(2,3)4/h6-8,10,12-13,15-16,22,25H,5,9,11,14,17-18H2,1-4H3,(H,33,40)(H,30,32,34).

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

1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).