4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

C27H35N7O4 — CID 25071971

About 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (PubChem CID 25071971) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• PubChem CID: 25071971
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• SMILES: CCn1ncc2c(NC3CCC(=O)CC3)c(C3=NOC(C(=O)N4CCCC4)(C(=O)N4CCCC4)C3)cnc21
• InChI: InChI=1S/C27H35N7O4/c1-2-34-24-21(17-29-34)23(30-18-7-9-19(35)10-8-18)20(16-28-24)22-15-27(38-31-22,25(36)32-11-3-4-12-32)26(37)33-13-5-6-14-33/h16-18H,2-15H2,1H3,(H,28,30)
• InChIKey: OAIYJXUIFLNQIO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The IUPAC name of 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (CID 25071971) is 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

What is the SMILES notation for 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The canonical SMILES for 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is CCn1ncc2c(NC3CCC(=O)CC3)c(C3=NOC(C(=O)N4CCCC4)(C(=O)N4CCCC4)C3)cnc21.

What is the InChIKey of 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The InChIKey is OAIYJXUIFLNQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-2-34-24-21(17-29-34)23(30-18-7-9-19(35)10-8-18)20(16-28-24)22-15-27(38-31-22,25(36)32-11-3-4-12-32)26(37)33-13-5-6-14-33/h16-18H,2-15H2,1H3,(H,28,30).

What are the key properties of 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one has a molecular weight of 521.62 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5,5-bis(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 25071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).