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

C₂₇H₂₇N₇O₂ — CID 155555805

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

1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155555805) has the molecular formula C₂₇H₂₇N₇O₂ and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-(4-amino-7-benzylpyrrolo[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-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 155555805
• Molecular Formula: C₂₇H₂₇N₇O₂
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-[4-(4-amino-7-benzylpyrrolo[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(Cc4ccccc4)c4ncnc(N)c34)cc2)no1
• InChI: InChI=1S/C27H27N7O2/c1-27(2,3)21-13-22(33-36-21)32-26(35)31-19-11-9-18(10-12-19)20-15-34(14-17-7-5-4-6-8-17)25-23(20)24(28)29-16-30-25/h4-13,15-16H,14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,35)
• InChIKey: VXPZMKHJUJLFES-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 123.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-benzylpyrrolo[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-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155555805) is 1-[4-(4-amino-7-benzylpyrrolo[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-benzylpyrrolo[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-benzylpyrrolo[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(Cc4ccccc4)c4ncnc(N)c34)cc2)no1.

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

The InChIKey is VXPZMKHJUJLFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-27(2,3)21-13-22(33-36-21)32-26(35)31-19-11-9-18(10-12-19)20-15-34(14-17-7-5-4-6-8-17)25-23(20)24(28)29-16-30-25/h4-13,15-16H,14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,35).

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

1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 481.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155555805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155555805 — identifiers, structure, computed properties (public domain)

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