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

C28H34N10O2 — CID 135355871

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

1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355871) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide
• PubChem CID: 135355871
• Molecular Formula: C28H34N10O2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C3COC3)CC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-14-37(21-16-40-17-21)10-8-18-11-19(5-6-22(18)24)23-7-9-29-27(33-23)31-20-12-30-36(4)13-20/h5-7,9,11-13,15,21,24H,8,10,14,16-17H2,1-4H3,(H,32,39)(H,29,31,33)
• InChIKey: COPVPMKQPMWKRD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	2.70
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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide (CID 135355871) is 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C3COC3)CC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

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

The InChIKey is COPVPMKQPMWKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-14-37(21-16-40-17-21)10-8-18-11-19(5-6-22(18)24)23-7-9-29-27(33-23)31-20-12-30-36(4)13-20/h5-7,9,11-13,15,21,24H,8,10,14,16-17H2,1-4H3,(H,32,39)(H,29,31,33).

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

1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 2.70, 6 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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).