1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

C28H36N10O2 — CID 137358522

About 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 137358522) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• PubChem CID: 137358522
• Molecular Formula: C28H36N10O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• SMILES: COCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cn[nH]c4C)n3)cc2C1
• InChI: InChI=1S/C28H36N10O2/c1-18-24(15-30-34-18)33-27-29-10-8-22(32-27)19-6-7-21-20(14-19)16-37(12-13-40-5)11-9-23(21)31-26(39)25-17-38(36-35-25)28(2,3)4/h6-8,10,14-15,17,23H,9,11-13,16H2,1-5H3,(H,30,34)(H,31,39)(H,29,32,33)/t23-/m1/s1
• InChIKey: QSHVXQXTBYQRBT-HSZRJFAPSA-N
• XLogP: 3.59
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 137358522) is 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is COCCN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cn[nH]c4C)n3)cc2C1.

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

The InChIKey is QSHVXQXTBYQRBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-18-24(15-30-34-18)33-27-29-10-8-22(32-27)19-6-7-21-20(14-19)16-37(12-13-40-5)11-9-23(21)31-26(39)25-17-38(36-35-25)28(2,3)4/h6-8,10,14-15,17,23H,9,11-13,16H2,1-5H3,(H,30,34)(H,31,39)(H,29,32,33)/t23-/m1/s1.

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

1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 137358522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).