4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid

C24H24N8O3 — CID 66971760

About 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 66971760) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 66971760
• Molecular Formula: C24H24N8O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)n3cccc3n2)cc1
• InChI: InChI=1S/C24H24N8O3/c33-21(25-16-9-7-15(8-10-16)22(34)35)18-3-1-11-31(18)24-27-20-4-2-12-32(20)23(28-24)26-19-13-17(29-30-19)14-5-6-14/h2,4,7-10,12-14,18H,1,3,5-6,11H2,(H,25,33)(H,34,35)(H2,26,27,28,29,30)
• InChIKey: IVJMNXKABBYXAJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 140.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 66971760) is 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)n3cccc3n2)cc1.

What is the InChIKey of 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid?

The InChIKey is IVJMNXKABBYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3/c33-21(25-16-9-7-15(8-10-16)22(34)35)18-3-1-11-31(18)24-27-20-4-2-12-32(20)23(28-24)26-19-13-17(29-30-19)14-5-6-14/h2,4,7-10,12-14,18H,1,3,5-6,11H2,(H,25,33)(H,34,35)(H2,26,27,28,29,30).

What are the key properties of 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid?

4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 472.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 66971760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).