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

C26H32N10O — CID 135355890

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

1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135355890) has the molecular formula C26H32N10O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide
• PubChem CID: 135355890
• Molecular Formula: C26H32N10O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.28
• IUPAC Name: 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide
• SMILES: CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2[C@H](NC(=O)c2cn(C(C)(C)C)nn2)C1
• InChI: InChI=1S/C26H32N10O/c1-26(2,3)36-16-23(32-33-36)24(37)30-22-15-34(4)11-9-17-12-18(6-7-20(17)22)21-8-10-27-25(31-21)29-19-13-28-35(5)14-19/h6-8,10,12-14,16,22H,9,11,15H2,1-5H3,(H,30,37)(H,27,29,31)/t22-/m1/s1
• InChIKey: UQBXNYTXHLBRME-JOCHJYFZSA-N
• XLogP: 2.93
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide (CID 135355890) is 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide is CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2[C@H](NC(=O)c2cn(C(C)(C)C)nn2)C1.

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

The InChIKey is UQBXNYTXHLBRME-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N10O/c1-26(2,3)36-16-23(32-33-36)24(37)30-22-15-34(4)11-9-17-12-18(6-7-20(17)22)21-8-10-27-25(31-21)29-19-13-28-35(5)14-19/h6-8,10,12-14,16,22H,9,11,15H2,1-5H3,(H,30,37)(H,27,29,31)/t22-/m1/s1.

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

1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135355890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).