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

C27H34N10O2 — CID 137358249

About 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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-hydroxyethyl)-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 137358249) has the molecular formula C27H34N10O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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-hydroxyethyl)-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: 137358249
• Molecular Formula: C27H34N10O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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: Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(CCO)CC[C@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1
• InChI: InChI=1S/C27H34N10O2/c1-17-23(14-29-33-17)32-26-28-9-7-21(31-26)18-5-6-20-19(13-18)15-36(11-12-38)10-8-22(20)30-25(39)24-16-37(35-34-24)27(2,3)4/h5-7,9,13-14,16,22,38H,8,10-12,15H2,1-4H3,(H,29,33)(H,30,39)(H,28,31,32)/t22-/m1/s1
• InChIKey: PXKRKQPXYALJEP-JOCHJYFZSA-N
• XLogP: 2.93
• TPSA: 149.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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-hydroxyethyl)-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 137358249) is 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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 Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(CCO)CC[C@H]3NC(=O)c2cn(C(C)(C)C)nn2)n1.

What is the InChIKey of 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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 PXKRKQPXYALJEP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N10O2/c1-17-23(14-29-33-17)32-26-28-9-7-21(31-26)18-5-6-20-19(13-18)15-36(11-12-38)10-8-22(20)30-25(39)24-16-37(35-34-24)27(2,3)4/h5-7,9,13-14,16,22,38H,8,10-12,15H2,1-4H3,(H,29,33)(H,30,39)(H,28,31,32)/t22-/m1/s1.

What are the key properties of 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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-hydroxyethyl)-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 530.64 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-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 137358249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).