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

C29H27N7O4 — CID 91369338

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

carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 91369338) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 91369338
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate
• SMILES: Cc1cc(Oc2ccccc2)nc2cc(-c3nn(C4CCC(C(=O)OC(N)=O)CC4)c4ncnc(N)c34)ccc12
• InChI: InChI=1S/C29H27N7O4/c1-16-13-23(39-20-5-3-2-4-6-20)34-22-14-18(9-12-21(16)22)25-24-26(30)32-15-33-27(24)36(35-25)19-10-7-17(8-11-19)28(37)40-29(31)38/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H2,31,38)(H2,30,32,33)
• InChIKey: IGGADEMIQQMROW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.08
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-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate (CID 91369338) is carbamoyl 4-[4-amino-3-(4-methyl-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-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is Cc1cc(Oc2ccccc2)nc2cc(-c3nn(C4CCC(C(=O)OC(N)=O)CC4)c4ncnc(N)c34)ccc12.

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

The InChIKey is IGGADEMIQQMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-16-13-23(39-20-5-3-2-4-6-20)34-22-14-18(9-12-21(16)22)25-24-26(30)32-15-33-27(24)36(35-25)19-10-7-17(8-11-19)28(37)40-29(31)38/h2-6,9,12-15,17,19H,7-8,10-11H2,1H3,(H2,31,38)(H2,30,32,33).

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

carbamoyl 4-[4-amino-3-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 537.58 g/mol, XLogP of 5.08, 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-(4-methyl-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91369338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).