1-[(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

C24H28N10O2 — CID 140928996

About 1-[(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-[(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 140928996) has the molecular formula C24H28N10O2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[(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-[(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: 140928996
• Molecular Formula: C24H28N10O2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.24
• IUPAC Name: 1-[(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](n2cc(C(N)=O)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C24H28N10O2/c1-15(35)11-33-8-6-22(34-14-21(23(25)36)30-31-34)19-4-3-16(9-17(19)12-33)20-5-7-26-24(29-20)28-18-10-27-32(2)13-18/h3-5,7,9-10,13-15,22,35H,6,8,11-12H2,1-2H3,(H2,25,36)(H,26,28,29)/t15-,22+/m0/s1
• InChIKey: ABONKXPMKHQPKD-OYHNWAKOSA-N
• XLogP: 1.49
• TPSA: 152.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(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-[(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 140928996) is 1-[(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-[(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-[(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](n2cc(C(N)=O)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

What is the InChIKey of 1-[(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 ABONKXPMKHQPKD-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H28N10O2/c1-15(35)11-33-8-6-22(34-14-21(23(25)36)30-31-34)19-4-3-16(9-17(19)12-33)20-5-7-26-24(29-20)28-18-10-27-32(2)13-18/h3-5,7,9-10,13-15,22,35H,6,8,11-12H2,1-2H3,(H2,25,36)(H,26,28,29)/t15-,22+/m0/s1.

What are the key properties of 1-[(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-[(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 488.56 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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 140928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).