[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C₂₈H₃₀N₈O₃ — CID 68865060

About [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 68865060) has the molecular formula C₂₈H₃₀N₈O₃ and a molecular weight of 526.60 g/mol. Its IUPAC name is [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 68865060
• Molecular Formula: C₂₈H₃₀N₈O₃
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C28H30N8O3/c29-28(38)31-21-8-6-19(7-9-21)24-32-25(34-14-16-39-17-15-34)23-18-30-36(26(23)33-24)22-10-12-35(13-11-22)27(37)20-4-2-1-3-5-20/h1-9,18,22H,10-17H2,(H3,29,31,38)
• InChIKey: NSCFPFNGOZQTPR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 68865060) is [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is NSCFPFNGOZQTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c29-28(38)31-21-8-6-19(7-9-21)24-32-25(34-14-16-39-17-15-34)23-18-30-36(26(23)33-24)22-10-12-35(13-11-22)27(37)20-4-2-1-3-5-20/h1-9,18,22H,10-17H2,(H3,29,31,38).

What are the key properties of [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 68865060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68865060 — identifiers, structure, computed properties (public domain)

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