(3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid

C22H23BrN8O3 — CID 69051652

About (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 69051652) has the molecular formula C22H23BrN8O3 and a molecular weight of 527.38 g/mol. Its IUPAC name is (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 69051652
• Molecular Formula: C22H23BrN8O3
• Molecular Weight: 527.38 g/mol
• Exact Mass: 526.11
• IUPAC Name: (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: O=C(N[C@@H]1CCN(C(=O)O)C1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
• InChI: InChI=1S/C22H23BrN8O3/c23-16-10-24-21(28-19(16)27-18-9-17(29-30-18)12-1-2-12)26-14-5-3-13(4-6-14)20(32)25-15-7-8-31(11-15)22(33)34/h3-6,9-10,12,15H,1-2,7-8,11H2,(H,25,32)(H,33,34)(H3,24,26,27,28,29,30)/t15-/m1/s1
• InChIKey: WLSNAAHLCSHPHM-OAHLLOKOSA-N
• XLogP: 3.81
• TPSA: 148.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid (CID 69051652) is (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.

What is the InChIKey of (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is WLSNAAHLCSHPHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23BrN8O3/c23-16-10-24-21(28-19(16)27-18-9-17(29-30-18)12-1-2-12)26-14-5-3-13(4-6-14)20(32)25-15-7-8-31(11-15)22(33)34/h3-6,9-10,12,15H,1-2,7-8,11H2,(H,25,32)(H,33,34)(H3,24,26,27,28,29,30)/t15-/m1/s1.

What are the key properties of (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid?

(3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 527.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69051652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).