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

C28H36N10O2 — CID 135356135

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

1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (PubChem CID 135356135) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-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-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• PubChem CID: 135356135
• Molecular Formula: C28H36N10O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
• SMILES: C[C@H](O)CN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C28H36N10O2/c1-18(39)14-37-11-9-24(32-26(40)25-17-38(35-34-25)28(2,3)4)22-7-6-19(12-20(22)15-37)23-8-10-29-27(33-23)31-21-13-30-36(5)16-21/h6-8,10,12-13,16-18,24,39H,9,11,14-15H2,1-5H3,(H,32,40)(H,29,31,33)/t18-,24+/m0/s1
• InChIKey: QWEZAAIVPGZZPO-MHECFPHRSA-N
• XLogP: 3.02
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-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-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide (CID 135356135) is 1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-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-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-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-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is C[C@H](O)CN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

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

The InChIKey is QWEZAAIVPGZZPO-MHECFPHRSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-18(39)14-37-11-9-24(32-26(40)25-17-38(35-34-25)28(2,3)4)22-7-6-19(12-20(22)15-37)23-8-10-29-27(33-23)31-21-13-30-36(5)16-21/h6-8,10,12-13,16-18,24,39H,9,11,14-15H2,1-5H3,(H,32,40)(H,29,31,33)/t18-,24+/m0/s1.

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

1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-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 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135356135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).