4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C24H26ClN6O4P — CID 143342697

About 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 143342697) has the molecular formula C24H26ClN6O4P and a molecular weight of 528.94 g/mol. Its IUPAC name is 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 143342697
• Molecular Formula: C24H26ClN6O4P
• Molecular Weight: 528.94 g/mol
• Exact Mass: 528.14
• IUPAC Name: 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cn1nc(NC(=O)c2ccc(P)c(Cl)c2)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21
• InChI: InChI=1S/C24H26ClN6O4P/c1-31-18-16(19(30-31)29-20(32)13-2-3-15(36)14(25)10-13)27-12-28-17(18)21(33)26-11-23-4-7-24(8-5-23,9-6-23)22(34)35/h2-3,10,12H,4-9,11,36H2,1H3,(H,26,33)(H,34,35)(H,29,30,32)
• InChIKey: JARWPFRXUCMKQV-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.94
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 143342697) is 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1nc(NC(=O)c2ccc(P)c(Cl)c2)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21.

What is the InChIKey of 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is JARWPFRXUCMKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN6O4P/c1-31-18-16(19(30-31)29-20(32)13-2-3-15(36)14(25)10-13)27-12-28-17(18)21(33)26-11-23-4-7-24(8-5-23,9-6-23)22(34)35/h2-3,10,12H,4-9,11,36H2,1H3,(H,26,33)(H,34,35)(H,29,30,32).

What are the key properties of 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 528.94 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[(3-chloro-4-phosphanylbenzoyl)amino]-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 143342697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).