3-[2-[[1-(1-methyl-1,3-dihydrocyclopropa[c]pyren-1-yl)-1-methylethylidene]amino]-1-(2-methyl-1,3-dihydrocyclopropa[c]furan-5-yl)ethyl]-1,1-dimethylurea

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Cat. No.: SC261828

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Product Name :3-[2-[[1-(1-methyl-1,3-dihydrocyclopropa[c]pyren-1-yl)-1-methylethylidene]amino]-1-(2-methyl-1,3-dihydrocyclopropa[c]furan-5-yl)ethyl]-1,1-dimethylurea

Cat. No.: :SC261828

Purity / Specification :—

CAS No. :3092076-19-9

MDL No. :—

Molecular Formula :C₂₉H₂₉N₇O₂

LogP :4.66

Molecular Weight :507.60

TPSA :97.1

Category :Reference Standards

HSN Code :—

SMILES Code :CN(C)C(=O)Nc1ccc(CNC(=O)c2nn(C)c3ccc(-c4ccc(-c5nccn5C)cc4)cc23)cc1

Melting Point :—

InChI Key : :XPWOMEIXKKSFKL-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✗ 507.6 Da

LogP ≤ 5✓ 4.66

HBD ≤ 5✓ 2

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

52/100

Fragment / low drug-likeness

Predicted LogP

4.66log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 97.1Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.