3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea

C20H25ClFN7O — CID 135244644

About 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea

3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea (PubChem CID 135244644) has the molecular formula C20H25ClFN7O and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
• PubChem CID: 135244644
• Molecular Formula: C20H25ClFN7O
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.18
• IUPAC Name: 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)NC(C)(C)CCCNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C20H25ClFN7O/c1-20(2,28-19(30)29(3)4)6-5-7-23-18-15(22)11-26-17(27-18)14-10-25-16-13(14)8-12(21)9-24-16/h8-11H,5-7H2,1-4H3,(H,24,25)(H,28,30)(H,23,26,27)
• InChIKey: ZRKKWGYJOYZBIA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea?

The IUPAC name of 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea (CID 135244644) is 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea.

What is the SMILES notation for 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea?

The canonical SMILES for 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea is CN(C)C(=O)NC(C)(C)CCCNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea?

The InChIKey is ZRKKWGYJOYZBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN7O/c1-20(2,28-19(30)29(3)4)6-5-7-23-18-15(22)11-26-17(27-18)14-10-25-16-13(14)8-12(21)9-24-16/h8-11H,5-7H2,1-4H3,(H,24,25)(H,28,30)(H,23,26,27).

What are the key properties of 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea?

3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea has a molecular weight of 433.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 135244644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).