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

C₂₃H₂₆FN₇O₃ — CID 155547040

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

1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155547040) has the molecular formula C₂₃H₂₆FN₇O₃ and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 155547040
• Molecular Formula: C₂₃H₂₆FN₇O₃
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.21
• IUPAC Name: 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C23H26FN7O3/c1-23(2,3)17-10-18(30-34-17)29-22(32)28-16-6-5-13(9-15(16)24)14-11-31(7-8-33-4)21-19(14)20(25)26-12-27-21/h5-6,9-12H,7-8H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
• InChIKey: RZEQJWHRIXFRTP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 133.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	4.40
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-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155547040) is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

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

The canonical SMILES for 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21.

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

The InChIKey is RZEQJWHRIXFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-23(2,3)17-10-18(30-34-17)29-22(32)28-16-6-5-13(9-15(16)24)14-11-31(7-8-33-4)21-19(14)20(25)26-12-27-21/h5-6,9-12H,7-8H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32).

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

1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 467.51 g/mol, XLogP of 4.40, 6 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-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155547040 — identifiers, structure, computed properties (public domain)

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