3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea

C26H27ClFN7O — CID 163424600

About 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea

3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea (PubChem CID 163424600) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea.

Molecular Properties

• Compound Name: 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea
• PubChem CID: 163424600
• Molecular Formula: C26H27ClFN7O
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea
• SMILES: CCN(CC)C(=O)N=C1C2CCC(CC2)C1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C26H27ClFN7O/c1-3-34(4-2)26(36)32-21-14-5-7-15(8-6-14)22(21)35-13-20(27)19-12-31-24(33-25(19)35)18-11-30-23-17(18)9-16(28)10-29-23/h9-15,22H,3-8H2,1-2H3,(H,29,30)
• InChIKey: ALJNVLLIMMDBIN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 92.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea?

The IUPAC name of 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea (CID 163424600) is 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea.

What is the SMILES notation for 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea?

The canonical SMILES for 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea is CCN(CC)C(=O)N=C1C2CCC(CC2)C1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.

What is the InChIKey of 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea?

The InChIKey is ALJNVLLIMMDBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-3-34(4-2)26(36)32-21-14-5-7-15(8-6-14)22(21)35-13-20(27)19-12-31-24(33-25(19)35)18-11-30-23-17(18)9-16(28)10-29-23/h9-15,22H,3-8H2,1-2H3,(H,29,30).

What are the key properties of 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea?

3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea has a molecular weight of 508.00 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea is sourced from PubChem (CID 163424600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).