4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C25H27N7O5 — CID 91445560

About 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 91445560) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 91445560
• Molecular Formula: C25H27N7O5
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NCC56CCC(C(=O)O)(CC5)CC6)n[nH]c34)cc21
• InChI: InChI=1S/C25H27N7O5/c1-32-15-10-14(2-3-16(15)37-23(32)36)11-26-21(33)19-17-18(28-13-29-19)20(31-30-17)27-12-24-4-7-25(8-5-24,9-6-24)22(34)35/h2-3,10,13H,4-9,11-12H2,1H3,(H,26,33)(H,34,35)(H2,27,30,31)
• InChIKey: RQVDNFOXVOYPTB-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 168.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 91445560) is 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NCC56CCC(C(=O)O)(CC5)CC6)n[nH]c34)cc21.

What is the InChIKey of 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is RQVDNFOXVOYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O5/c1-32-15-10-14(2-3-16(15)37-23(32)36)11-26-21(33)19-17-18(28-13-29-19)20(31-30-17)27-12-24-4-7-25(8-5-24,9-6-24)22(34)35/h2-3,10,13H,4-9,11-12H2,1H3,(H,26,33)(H,34,35)(H2,27,30,31).

What are the key properties of 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 91445560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).