2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C25H23N7O3 — CID 67379556

About 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67379556) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 67379556
• Molecular Formula: C25H23N7O3
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cc2cnc(Nc3ccc(N4CC5CCC(CC4=O)N5)cn3)nc2n1-c1ccccc1
• InChI: InChI=1S/C25H23N7O3/c33-22-11-16-6-7-17(28-16)14-31(22)19-8-9-21(26-13-19)29-25-27-12-15-10-20(24(34)35)32(23(15)30-25)18-4-2-1-3-5-18/h1-5,8-10,12-13,16-17,28H,6-7,11,14H2,(H,34,35)(H,26,27,29,30)
• InChIKey: MCUUNHVMPTYCIB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 67379556) is 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(N4CC5CCC(CC4=O)N5)cn3)nc2n1-c1ccccc1.

What is the InChIKey of 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is MCUUNHVMPTYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c33-22-11-16-6-7-17(28-16)14-31(22)19-8-9-21(26-13-19)29-25-27-12-15-10-20(24(34)35)32(23(15)30-25)18-4-2-1-3-5-18/h1-5,8-10,12-13,16-17,28H,6-7,11,14H2,(H,34,35)(H,26,27,29,30).

What are the key properties of 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67379556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).