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

C₂₆H₃₃N₉O₂ — CID 155515571

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

1-[4-[4-amino-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155515571) has the molecular formula C₂₆H₃₃N₉O₂ and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-piperazin-1-ylethyl)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-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 155515571
• Molecular Formula: C₂₆H₃₃N₉O₂
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 1-[4-[4-amino-7-(2-piperazin-1-ylethyl)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(CCN4CCNCC4)c4ncnc(N)c34)cc2)no1
• InChI: InChI=1S/C26H33N9O2/c1-26(2,3)20-14-21(33-37-20)32-25(36)31-18-6-4-17(5-7-18)19-15-35(13-12-34-10-8-28-9-11-34)24-22(19)23(27)29-16-30-24/h4-7,14-16,28H,8-13H2,1-3H3,(H2,27,29,30)(H2,31,32,33,36)
• InChIKey: QJFMRYSLDNTGSK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 139.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-piperazin-1-ylethyl)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-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155515571) is 1-[4-[4-amino-7-(2-piperazin-1-ylethyl)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-piperazin-1-ylethyl)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-piperazin-1-ylethyl)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(CCN4CCNCC4)c4ncnc(N)c34)cc2)no1.

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

The InChIKey is QJFMRYSLDNTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-26(2,3)20-14-21(33-37-20)32-25(36)31-18-6-4-17(5-7-18)19-15-35(13-12-34-10-8-28-9-11-34)24-22(19)23(27)29-16-30-24/h4-7,14-16,28H,8-13H2,1-3H3,(H2,27,29,30)(H2,31,32,33,36).

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

1-[4-[4-amino-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 503.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155515571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155515571 — identifiers, structure, computed properties (public domain)

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