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

C28H25N7O4 — CID 91044655

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

carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 91044655) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 91044655
• Molecular Formula: C28H25N7O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.20
• IUPAC Name: carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• SMILES: NC(=O)OC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C28H25N7O4/c29-25-23-24(18-7-6-16-10-13-22(33-21(16)14-18)38-20-4-2-1-3-5-20)34-35(26(23)32-15-31-25)19-11-8-17(9-12-19)27(36)39-28(30)37/h1-7,10,13-15,17,19H,8-9,11-12H2,(H2,30,37)(H2,29,31,32)
• InChIKey: CQRMCTUHSDTWSP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	4.77
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-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (CID 91044655) is carbamoyl 4-[4-amino-3-(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-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is NC(=O)OC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1.

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

The InChIKey is CQRMCTUHSDTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c29-25-23-24(18-7-6-16-10-13-22(33-21(16)14-18)38-20-4-2-1-3-5-20)34-35(26(23)32-15-31-25)19-11-8-17(9-12-19)27(36)39-28(30)37/h1-7,10,13-15,17,19H,8-9,11-12H2,(H2,30,37)(H2,29,31,32).

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

carbamoyl 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.77, 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-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91044655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).