2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid

C24H21N7O4 — CID 175409455

About 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid

2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid (PubChem CID 175409455) has the molecular formula C24H21N7O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid
• PubChem CID: 175409455
• Molecular Formula: C24H21N7O4
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)nc3)n3c(N)nccc23)C1
• InChI: InChI=1S/C24H21N7O4/c1-2-20(32)30-10-7-16(13-30)21-17-6-9-27-24(25)31(17)22(29-21)15-3-4-18(28-12-15)35-19-11-14(23(33)34)5-8-26-19/h2-6,8-9,11-12,16H,1,7,10,13H2,(H2,25,27)(H,33,34)
• InChIKey: FTBMMHKFAJNQJG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid (CID 175409455) is 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(=O)O)ccn4)nc3)n3c(N)nccc23)C1.

What is the InChIKey of 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid?

The InChIKey is FTBMMHKFAJNQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O4/c1-2-20(32)30-10-7-16(13-30)21-17-6-9-27-24(25)31(17)22(29-21)15-3-4-18(28-12-15)35-19-11-14(23(33)34)5-8-26-19/h2-6,8-9,11-12,16H,1,7,10,13H2,(H2,25,27)(H,33,34).

What are the key properties of 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid?

2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 175409455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).