3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H23ClN4O2 — CID 137351842

About 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351842) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 137351842
• Molecular Formula: C22H23ClN4O2
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.15
• IUPAC Name: 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2c1ccn2Cc1ccccc1
• InChI: InChI=1S/C22H23ClN4O2/c23-22-25-19(24-18-15-8-6-14(7-9-15)17(18)21(28)29)16-10-11-27(20(16)26-22)12-13-4-2-1-3-5-13/h1-5,10-11,14-15,17-18H,6-9,12H2,(H,28,29)(H,24,25,26)
• InChIKey: QBDVGMLWMWUHRM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351842) is 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2c1ccn2Cc1ccccc1.

What is the InChIKey of 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is QBDVGMLWMWUHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-22-25-19(24-18-15-8-6-14(7-9-15)17(18)21(28)29)16-10-11-27(20(16)26-22)12-13-4-2-1-3-5-13/h1-5,10-11,14-15,17-18H,6-9,12H2,(H,28,29)(H,24,25,26).

What are the key properties of 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 410.91 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-benzyl-2-chloropyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).