1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C₂₃H₂₄N₈O₂ — CID 155511411

About 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155511411) has the molecular formula C₂₃H₂₄N₈O₂ and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 155511411
• Molecular Formula: C₂₃H₂₄N₈O₂
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1
• InChI: InChI=1S/C23H24N8O2/c1-23(2,3)17-11-18(30-33-17)29-22(32)28-15-7-5-14(6-8-15)16-12-31(10-4-9-24)21-19(16)20(25)26-13-27-21/h5-8,11-13H,4,10H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32)
• InChIKey: YWNGZCYLQFXXHD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155511411) is 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1.

What is the InChIKey of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is YWNGZCYLQFXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-23(2,3)17-11-18(30-33-17)29-22(32)28-15-7-5-14(6-8-15)16-12-31(10-4-9-24)21-19(16)20(25)26-13-27-21/h5-8,11-13H,4,10H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32).

What are the key properties of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 444.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155511411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155511411 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.