carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate

C28H24FN7O4 — CID 90778571

About carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate

carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 90778571) has the molecular formula C28H24FN7O4 and a molecular weight of 541.54 g/mol. Its IUPAC name is carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 90778571
• Molecular Formula: C28H24FN7O4
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.19
• IUPAC Name: carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• SMILES: NC(=O)OC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C28H24FN7O4/c29-22-19(12-8-15-9-13-20(34-23(15)22)39-18-4-2-1-3-5-18)24-21-25(30)32-14-33-26(21)36(35-24)17-10-6-16(7-11-17)27(37)40-28(31)38/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H2,31,38)(H2,30,32,33)
• InChIKey: GRIKIICRYLFKQF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (CID 90778571) is carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is NC(=O)OC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)CC1.

What is the InChIKey of carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is GRIKIICRYLFKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O4/c29-22-19(12-8-15-9-13-20(34-23(15)22)39-18-4-2-1-3-5-18)24-21-25(30)32-14-33-26(21)36(35-24)17-10-6-16(7-11-17)27(37)40-28(31)38/h1-5,8-9,12-14,16-17H,6-7,10-11H2,(H2,31,38)(H2,30,32,33).

What are the key properties of carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 541.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90778571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).